Consensus flow list

Ethyl (3ar,7r,7ar)-2,2-dimethyl-7-[(methylsulfonyl)oxy]-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate

c35ff690-0d61-40c9-aef7-6d26ac8fe4fd

Identity

Substance
fo-e37de77114d56c4a Neutral molecule
Source
EF 3.1
Unit
kg
Context
Environmental → Air → Aircraft cruise height
CAS
204254-84-2
EC
606-548-2

Context

Dimension
Environmental
Media
Air
Strata
Aircraft cruise height

Alternative labels

5

Source lists

1
List Version Source flow Name there Why this flow
EF 3.1 c35ff690-0d61-40c9-aef7-6d26ac8fe4fd ethyl (3ar,7r,7ar)-2,2-dimethyl-7-[(methylsulfonyl)oxy]-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate The consensus list is built from this one, so this row is the flow itself rather than something matched to it.

Concept associations

1
Source list Source flow Name there Compartment there Match Conversion
EF 3.1 c35ff690-0d61-40c9-aef7-6d26ac8fe4fd ethyl (3ar,7r,7ar)-2,2-dimethyl-7-[(methylsulfonyl)oxy]-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate Emissions/Emissions to air/Emissions to lower stratosphere and upper troposphere exactMatch —

Characterisation factors

4

Every implementation that says anything about this flow. Published as is what this list did with the row: where more than one implementation states a number and they agree it publishes it as agreed; where only one speaks, as sole; where they disagree it publishes nothing and asks.

Method Implementation Category Place Factor Published as
EF 3.1 European Commission — JRC Ecotoxicity, freshwater — 49.731 —
EF 3.1 consensus-flow-list Ecotoxicity, freshwater — 49.731 sole
EF 3.1 European Commission — JRC Ecotoxicity, freshwater_organics — 49.731 —
EF 3.1 consensus-flow-list Ecotoxicity, freshwater_organics — 49.731 sole

This flow in the difference report

History

The change log and the PROV-O trail (2 consensus changes)

Open the changes page

These are the heaviest sections of this page and the least often read, so the page does not pay for them until you ask.

Full record

Flow JSON 
{
  "altLabel": [
    {
      "@value": "1,3-Benzodioxole-5-carboxylic acid, 3a,6,7,7a-tetrahydro-2,2-dimethyl-7-[(methylsulfonyl)oxy]-, ethyl ester, (3aR,7R,7aR)-",
      "@language": "en",
      "source": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:204254-84-2",
          "https://commonchemistry.cas.org/detail?cas_rn=204254-84-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1,3-Benzodioxole-5-carboxylic acid, 3a,6,7,7a-tetrahydro-2,2-dimethyl-7-[(methylsulfonyl)oxy]-, ethyl ester, [3aR-(3aα,7α,7aα)]-",
      "@language": "en",
      "source": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:204254-84-2",
          "https://commonchemistry.cas.org/detail?cas_rn=204254-84-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Ethyl (3aR,7R,7aR)-3a,6,7,7a-tetrahydro-2,2-dimethyl-7-[(methylsulfonyl)oxy]-1,3-benzodioxole-5-carboxylate",
      "@language": "en",
      "source": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:204254-84-2",
          "https://commonchemistry.cas.org/detail?cas_rn=204254-84-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Ethyl (3aR,7R,7aR)-2,2-dimethyl-7-[(methylsulfonyl)oxy]-3a,6,7,7a-tetrahydrobenzo[d][1,3]dioxole-5-carboxylate",
      "@language": "en",
      "source": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:204254-84-2",
          "https://commonchemistry.cas.org/detail?cas_rn=204254-84-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Ethyl 3,4-O-isopropylidene-5-O-methanesulfonylshikimate",
      "@language": "en",
      "source": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:204254-84-2",
          "https://commonchemistry.cas.org/detail?cas_rn=204254-84-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C13H20O7S"
      ],
      "attested_by": {
        "C13H20O7S": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:9948980"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCOC(=O)C1=C[C@H]2OC(C)(C)O[C@H]2[C@H](OS(C)(=O)=O)C1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "VSLJKWHERQGBEK-GMTAPVOTSA-N"
      ],
      "attested_by": {
        "VSLJKWHERQGBEK-GMTAPVOTSA-N": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:9948980"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCOC(=O)C1=C[C@H]2OC(C)(C)O[C@H]2[C@H](OS(C)(=O)=O)C1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CCOC(=O)C1=CC2OC(C)(C)OC2C(OS(C)(=O)=O)C1"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Ethyl (3ar,7r,7ar)-2,2-dimethyl-7-[(methylsulfonyl)oxy]-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCOC(=O)C1=C[C@H]2OC(C)(C)O[C@H]2[C@H](OS(C)(=O)=O)C1"
          ]
        },
        {
          "prov:wasGeneratedBy": "semantic_typing.classify",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCOC(=O)C1=C[C@H]2OC(C)(C)O[C@H]2[C@H](OS(C)(=O)=O)C1"
          ],
          "prov:wasDerivedFrom": "smiles_string.stereochemistry_removed"
        }
      ],
      "attested_by": {
        "CCOC(=O)C1=C[C@H]2OC(C)(C)O[C@H]2[C@H](OS(C)(=O)=O)C1": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C13H20O7S/c1-5-17-12(14)8-6-9-11(19-13(2,3)18-9)10(7-8)20-21(4,15)16/h6,9-11H,5,7H2,1-4H3/t9-,10-,11-/m1/s1"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Ethyl (3ar,7r,7ar)-2,2-dimethyl-7-[(methylsulfonyl)oxy]-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCOC(=O)C1=C[C@H]2OC(C)(C)O[C@H]2[C@H](OS(C)(=O)=O)C1"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C13H20O7S/c1-5-17-12(14)8-6-9-11(19-13(2,3)18-9)10(7-8)20-21(4,15)16/h6,9-11H,5,7H2,1-4H3/t9-,10-,11-/m1/s1": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "Ethyl (3ar,7r,7ar)-2,2-dimethyl-7-[(methylsulfonyl)oxy]-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "Ethyl (3ar,7r,7ar)-2,2-dimethyl-7-[(methylsulfonyl)oxy]-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate"
        ]
      },
      "attested_by": {
        "Ethyl (3ar,7r,7ar)-2,2-dimethyl-7-[(methylsulfonyl)oxy]-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        320.363
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCOC(=O)C1=CC2C(C(C1)OS(=O)(=O)C)OC(O2)(C)C"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCOC(=O)C1=C[C@H]2OC(C)(C)O[C@H]2[C@H](OS(C)(=O)=O)C1"
          ]
        }
      ],
      "attested_by": {
        "320.363": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
      "@id": "https://w3id.org/chemrof/monoisotopic_mass",
      "rdfs:label": "Monoisotopic mass",
      "@value": [
        320.092974
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCOC(=O)C1=CC2C(C(C1)OS(=O)(=O)C)OC(O2)(C)C"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCOC(=O)C1=C[C@H]2OC(C)(C)O[C@H]2[C@H](OS(C)(=O)=O)C1"
          ]
        }
      ],
      "attested_by": {
        "320.092974": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    },
    "https://w3id.org/chemrof/isomeric_smiles_string": {
      "rdfs:label": "isomeric smiles string",
      "@value": [
        "CCOC(=O)C1=C[C@H]2OC(C)(C)O[C@H]2[C@H](OS(C)(=O)=O)C1"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Ethyl (3ar,7r,7ar)-2,2-dimethyl-7-[(methylsulfonyl)oxy]-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCOC(=O)C1=C[C@H]2OC(C)(C)O[C@H]2[C@H](OS(C)(=O)=O)C1"
          ]
        },
        {
          "prov:wasGeneratedBy": "semantic_typing.classify",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:wasDerivedFrom": "smiles_string"
        }
      ]
    }
  },
  "references": [
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=204254-84-2",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:9948980;CAS:204254-84-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[204254-84-2]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/9948980",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:9948980;CAS:204254-84-2"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[204254-84-2]"
      }
    }
  ],
  "prefLabel": [
    {
      "@value": "Ethyl (3ar,7r,7ar)-2,2-dimethyl-7-[(methylsulfonyl)oxy]-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate",
      "@language": "en",
      "source": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ],
  "http://www.w3.org/2004/02/skos/core#definition": [],
  "uuid": "c35ff690-0d61-40c9-aef7-6d26ac8fe4fd",
  "identifier": "c35ff690-0d61-40c9-aef7-6d26ac8fe4fd",
  "source": "EF 3.1",
  "cas_numbers": [
    "204254-84-2"
  ],
  "ec_numbers": [
    "606-548-2"
  ],
  "context": {
    "dimension": "Environmental",
    "media": "Air",
    "strata": "Aircraft cruise height"
  },
  "synonyms": [],
  "lcia_methods": [
    {
      "method_uuid": "05316e7a-b254-4bea-9cf0-6bf33eb5c630",
      "name": "Ecotoxicity, freshwater",
      "methodology": "Environmental Footprint",
      "impact_category": "Aquatic eco-toxicity",
      "impact_indicator": "Comparative Toxic Unit for ecosystems (CTUe) ",
      "characterization_factor": 49.731
    },
    {
      "method_uuid": "fd530f00-9325-424a-92ef-aaac67922fd9",
      "name": "Ecotoxicity, freshwater_organics",
      "methodology": "Environmental Footprint",
      "impact_category": "Aquatic eco-toxicity",
      "impact_indicator": "Comparative Toxic Unit for ecosystems (CTUe) ",
      "characterization_factor": 49.731
    }
  ],
  "unit": "kg",
  "input_datasets": [
    "EF 3.1"
  ],
  "context_iri": "https://vocab.brightway.one/flow-contexts/envi-air-aicrhe",
  "unit_iri": "https://vocab.brightway.one/units/unit/KiloGM",
  "flow_object_id": "fo-e37de77114d56c4a",
  "concept_associations": [
    {
      "@type": "xkos:ConceptAssociation",
      "xkos:sourceConcept": {
        "@id": "https://vocab.brightway.one/ef/3.1/flow/c35ff690-0d61-40c9-aef7-6d26ac8fe4fd",
        "skos:prefLabel": "ethyl (3ar,7r,7ar)-2,2-dimethyl-7-[(methylsulfonyl)oxy]-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate",
        "context": "Emissions/Emissions to air/Emissions to lower stratosphere and upper troposphere",
        "qudt:hasUnit": {
          "@id": "https://vocab.brightway.one/units/unit/KiloGM"
        },
        "skos:exactMatch": {
          "@id": "https://vocab.brightway.dev/elementary-flows/c35ff690-0d61-40c9-aef7-6d26ac8fe4fd"
        }
      },
      "xkos:targetConcept": {
        "@id": "https://vocab.brightway.dev/elementary-flows/c35ff690-0d61-40c9-aef7-6d26ac8fe4fd"
      },
      "provenance": {
        "prov:wasGeneratedBy": "build_concept_associations",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "https://eplca.jrc.ec.europa.eu/permalink/EF3_1/EF-v3.1.zip"
        ]
      }
    }
  ],
  "_sources": {
    "prefLabel": "normalize_name_case",
    "name": "bootstrap_labels",
    "synonyms": "bootstrap_labels",
    "context": "default_context_mapping",
    "context_iri": "default_context_mapping",
    "unit_iri": "unit_normalization",
    "properties": "link_flows_to_their_substance",
    "skos_definition": "enrich_references",
    "references": "enrich_references",
    "altLabel": "dedupe_altlabels",
    "cas_match_labels": "consensus_match",
    "concept_associations": "carry_associations_onto_flows",
    "types": "link_flows_to_their_substance"
  },
  "cas_match_labels": {
    "204254-84-2": "exactMatch"
  },
  "_transformed": true,
  "_provided": {
    "name": "ethyl (3ar,7r,7ar)-2,2-dimethyl-7-[(methylsulfonyl)oxy]-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate",
    "synonyms": [
      "organic",
      "1,3-benzodioxole-5-carboxylicacid,3a,6,7,7a-tetrahydro-2,2-dimethyl-7-[(methylsulfonyl)oxy]-,ethylester,(3ar,7r,7ar)-othernames1,3-benzodioxole-5-carboxylicacid,3a,6,7,7a-tetrahydro-2,2-dimethyl-7-[(methylsulfonyl)oxy]-,ethylester,(3ar,7r,7ar)-"
    ],
    "context": [
      "Emissions",
      "Emissions to air",
      "Emissions to lower stratosphere and upper troposphere"
    ],
    "cas_numbers": [
      "204254-84-2"
    ],
    "ec_numbers": [
      "606-548-2"
    ],
    "unit": "kg"
  }
}

Keyboard

?
Show or hide this map
Esc
Close

More as the sections are built.