3-((5-(3-acetoxy-2,2-dimethylpropylideneamino)-1,3,3-trimethylcyclohexyl)methylimino)-2,2-dimethylpropyl Acetate
c473f5f7-a4ec-4e8a-80b9-d7e4504fa778
Identity
- Substance
- fo-ce119d32a1f58621 Neutral molecule
- Source
- EF 3.1
- Unit
- kg
- Context
- Environmental → Water → Surface water
- CAS
- 1064082-81-0
- EC
- 805-722-7
Context
- Dimension
- Environmental
- Media
- Water
- Water body
- Surface water
Alternative labels
1- 1-Propanol, 3-[[3-[[[3-(acetyloxy)-2,2-dimethylpropylidene]amino]methyl]-3,5,5-trimethylcyclohexyl]imino]-2,2-dimethyl-, 1-acetate
Source lists
1| List | Version | Source flow | Name there | Why this flow |
|---|---|---|---|---|
| EF | 3.1 | c473f5f7-a4ec-4e8a-80b9-d7e4504fa778 | 3-((5-(3-acetoxy-2,2-dimethylpropylideneamino)-1,3,3-trimethylcyclohexyl)methylimino)-2,2-dimethylpropyl acetate | 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 | c473f5f7-a4ec-4e8a-80b9-d7e4504fa778 | 3-((5-(3-acetoxy-2,2-dimethylpropylideneamino)-1,3,3-trimethylcyclohexyl)methylimino)-2,2-dimethylpropyl acetate | Emissions/Emissions to water/Emissions to fresh water | exactMatch | — |
Characterisation factors
4- consensus-flow-list 2
- European Commission — JRC 2
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 | — | 5,911.4 | — |
| EF 3.1 | consensus-flow-list | Ecotoxicity, freshwater | — | 5,911.4 | sole |
| EF 3.1 | European Commission — JRC | Ecotoxicity, freshwater_organics | — | 5,911.4 | — |
| EF 3.1 | consensus-flow-list | Ecotoxicity, freshwater_organics | — | 5,911.4 | sole |
History
The change log and the PROV-O trail (2 consensus changes)
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-Propanol, 3-[[3-[[[3-(acetyloxy)-2,2-dimethylpropylidene]amino]methyl]-3,5,5-trimethylcyclohexyl]imino]-2,2-dimethyl-, 1-acetate",
"@language": "en",
"source": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:1064082-81-0",
"https://commonchemistry.cas.org/detail?cas_rn=1064082-81-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C24H42N2O4"
],
"attested_by": {
"C24H42N2O4": [
"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:89999374"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(=O)OCC(C)(C)C=NCC1(C)CC(N=CC(C)(C)COC(C)=O)CC(C)(C)C1"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"PSBABWQQKLULPE-UHFFFAOYSA-N"
],
"attested_by": {
"PSBABWQQKLULPE-UHFFFAOYSA-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:89999374"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(=O)OCC(C)(C)C=NCC1(C)CC(N=CC(C)(C)COC(C)=O)CC(C)(C)C1"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"rdfs:label": "SMILES",
"@value": [
"CC(=O)OCC(C)(C)C=NCC1(C)CC(N=CC(C)(C)COC(C)=O)CC(C)(C)C1"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"3-((5-(3-acetoxy-2,2-dimethylpropylideneamino)-1,3,3-trimethylcyclohexyl)methylimino)-2,2-dimethylpropyl Acetate"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(=O)OCC(C)(C)C=NCC1(C)CC(N=CC(C)(C)COC(C)=O)CC(C)(C)C1"
]
}
],
"attested_by": {
"CC(=O)OCC(C)(C)C=NCC1(C)CC(N=CC(C)(C)COC(C)=O)CC(C)(C)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/C24H42N2O4/c1-18(27)29-16-22(5,6)13-25-15-24(9)11-20(10-21(3,4)12-24)26-14-23(7,8)17-30-19(2)28/h13-14,20H,10-12,15-17H2,1-9H3"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"3-((5-(3-acetoxy-2,2-dimethylpropylideneamino)-1,3,3-trimethylcyclohexyl)methylimino)-2,2-dimethylpropyl Acetate"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(=O)OCC(C)(C)C=NCC1(C)CC(N=CC(C)(C)COC(C)=O)CC(C)(C)C1"
]
}
],
"attested_by": {
"InChI=1S/C24H42N2O4/c1-18(27)29-16-22(5,6)13-25-15-24(9)11-20(10-21(3,4)12-24)26-14-23(7,8)17-30-19(2)28/h13-14,20H,10-12,15-17H2,1-9H3": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/IUPAC_name": {
"@id": "https://w3id.org/chemrof/IUPAC_name",
"rdfs:label": "IUPAC name",
"@value": [
"3-((5-(3-acetoxy-2,2-dimethylpropylideneamino)-1,3,3-trimethylcyclohexyl)methylimino)-2,2-dimethylpropyl Acetate"
],
"provenance": {
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"3-((5-(3-acetoxy-2,2-dimethylpropylideneamino)-1,3,3-trimethylcyclohexyl)methylimino)-2,2-dimethylpropyl Acetate"
]
},
"attested_by": {
"3-((5-(3-acetoxy-2,2-dimethylpropylideneamino)-1,3,3-trimethylcyclohexyl)methylimino)-2,2-dimethylpropyl Acetate": [
"opsin_iupac"
]
}
},
"https://w3id.org/chemrof/molecular_mass": {
"@id": "https://w3id.org/chemrof/molecular_mass",
"rdfs:label": "Molecular mass",
"@value": [
422.61
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(=O)OCC(C)(C)C=NCC1(CC(CC(C1)(C)C)N=CC(C)(C)COC(=O)C)C"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(=O)OCC(C)(C)C=NCC1(C)CC(N=CC(C)(C)COC(C)=O)CC(C)(C)C1"
]
}
],
"attested_by": {
"422.61": [
"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": [
422.314458
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(=O)OCC(C)(C)C=NCC1(CC(CC(C1)(C)C)N=CC(C)(C)COC(=O)C)C"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(=O)OCC(C)(C)C=NCC1(C)CC(N=CC(C)(C)COC(C)=O)CC(C)(C)C1"
]
}
],
"attested_by": {
"422.314458": [
"rdkit_post_consensus",
"rdkit_pre_consensus"
]
},
"http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
}
},
"references": [
{
"@id": "https://chem.echa.europa.eu/100.232.699",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:89999374;CAS:1064082-81-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[1064082-81-0]"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=1064082-81-0",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:89999374;CAS:1064082-81-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[1064082-81-0]"
}
},
{
"@id": "https://comptox.epa.gov/dashboard/DTXSID001020192",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:89999374;CAS:1064082-81-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[1064082-81-0]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/89999374",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:89999374;CAS:1064082-81-0"
],
"prov:wasDerivedFrom": "pubchem.by_cas[1064082-81-0]"
}
}
],
"prefLabel": [
{
"@value": "3-((5-(3-acetoxy-2,2-dimethylpropylideneamino)-1,3,3-trimethylcyclohexyl)methylimino)-2,2-dimethylpropyl Acetate",
"@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": "c473f5f7-a4ec-4e8a-80b9-d7e4504fa778",
"identifier": "c473f5f7-a4ec-4e8a-80b9-d7e4504fa778",
"source": "EF 3.1",
"cas_numbers": [
"1064082-81-0"
],
"ec_numbers": [
"805-722-7"
],
"context": {
"dimension": "Environmental",
"media": "Water",
"water_body": "Surface water"
},
"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": 5911.4
},
{
"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": 5911.4
}
],
"unit": "kg",
"input_datasets": [
"EF 3.1"
],
"context_iri": "https://vocab.brightway.one/flow-contexts/envi-wate-suwa",
"unit_iri": "https://vocab.brightway.one/units/unit/KiloGM",
"flow_object_id": "fo-ce119d32a1f58621",
"concept_associations": [
{
"@type": "xkos:ConceptAssociation",
"xkos:sourceConcept": {
"@id": "https://vocab.brightway.one/ef/3.1/flow/c473f5f7-a4ec-4e8a-80b9-d7e4504fa778",
"skos:prefLabel": "3-((5-(3-acetoxy-2,2-dimethylpropylideneamino)-1,3,3-trimethylcyclohexyl)methylimino)-2,2-dimethylpropyl acetate",
"context": "Emissions/Emissions to water/Emissions to fresh water",
"qudt:hasUnit": {
"@id": "https://vocab.brightway.one/units/unit/KiloGM"
},
"skos:exactMatch": {
"@id": "https://vocab.brightway.dev/elementary-flows/c473f5f7-a4ec-4e8a-80b9-d7e4504fa778"
}
},
"xkos:targetConcept": {
"@id": "https://vocab.brightway.dev/elementary-flows/c473f5f7-a4ec-4e8a-80b9-d7e4504fa778"
},
"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": "normalise_property_values",
"skos_definition": "enrich_references",
"references": "enrich_references",
"altLabel": "consensus_match",
"cas_match_labels": "consensus_match",
"concept_associations": "carry_associations_onto_flows",
"types": "link_flows_to_their_substance"
},
"cas_match_labels": {
"1064082-81-0": "exactMatch"
},
"_transformed": true,
"_provided": {
"name": "3-((5-(3-acetoxy-2,2-dimethylpropylideneamino)-1,3,3-trimethylcyclohexyl)methylimino)-2,2-dimethylpropyl acetate",
"synonyms": [
"organic",
"sikahardenerai",
"sikahã¤rterai"
],
"context": [
"Emissions",
"Emissions to water",
"Emissions to fresh water"
],
"cas_numbers": [
"1064082-81-0"
],
"ec_numbers": [
"805-722-7"
],
"unit": "kg"
}
}