Isopropyl [(s)-1-{[(r)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]carbamoyl}-2-methylpropyl]carbamate
574d6e20-44af-4ed6-8317-b720e00befbc
Identity
- Substance
- fo-01b0cc63a03849bc NeutralMolecule
- Source
- EF 3.1
- Unit
- kg
- Context
- Environmental → Air → Aircraft cruise height
- CAS
- 177406-68-7
- EC
- 605-799-5
Context
- Dimension
- Environmental
- Media
- Air
- Strata
- Aircraft cruise height
Alternative labels
9- 1-methylethyl ((1S)-1-((((1R)-1-(6-fluoro-2-benzothiazolyl)ethyl)amino)carbonyl)-2-methylpropyl)carbamate
- benthiavalicarb isopropyl
- isopropyl ((S)-1-{((1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl)carbamoyl}-2-methylpropyl)carbamate
- isopropyl [(2S)-1-{[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino}-3-methyl-1-oxobutan-2-yl]carbamate
- 1-Methylethyl [(1S)-1-[[[(1R)-1-(6-fluoro-2-benzothiazolyl)ethyl]amino]carbonyl]-2-methylpropyl]carbamate
- Bensaijunan
- Carbamic acid, N-[(1S)-1-[[[(1R)-1-(6-fluoro-2-benzothiazolyl)ethyl]amino]carbonyl]-2-methylpropyl]-, 1-methylethyl ester
- Carbamic acid, [(1S)-1-[[[(1R)-1-(6-fluoro-2-benzothiazolyl)ethyl]amino]carbonyl]-2-methylpropyl]-, 1-methylethyl ester
- Carbamic acid, [1-[[[1-(6-fluoro-2-benzothiazolyl)ethyl]amino]carbonyl]-2-methylpropyl]-, 1-methylethyl ester, [S-(R*,S*)]-
Source lists
1| List | Version | Source flow | Name there | Why this flow |
|---|---|---|---|---|
| EF | 3.1 | 574d6e20-44af-4ed6-8317-b720e00befbc | isopropyl [(s)-1-{[(r)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]carbamoyl}-2-methylpropyl]carbamate | 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 | 574d6e20-44af-4ed6-8317-b720e00befbc | isopropyl [(s)-1-{[(r)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]carbamoyl}-2-methylpropyl]carbamate | Emissions/Emissions to air/Emissions to lower stratosphere and upper troposphere | exactMatch | — |
Characterisation factors
8- consensus-flow-list 4
- European Commission — JRC 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 | — | 121.94 | — |
| EF 3.1 | consensus-flow-list | Ecotoxicity, freshwater | — | 121.94 | sole |
| EF 3.1 | European Commission — JRC | Ecotoxicity, freshwater_organics | — | 121.94 | — |
| EF 3.1 | consensus-flow-list | Ecotoxicity, freshwater_organics | — | 121.94 | sole |
| EF 3.1 | European Commission — JRC | Human toxicity, non-cancer | — | 1.4531e-06 | — |
| EF 3.1 | consensus-flow-list | Human toxicity, non-cancer | — | 1.4531e-06 | sole |
| EF 3.1 | European Commission — JRC | Human toxicity, non-cancer_organics | — | 1.4531e-06 | — |
| EF 3.1 | consensus-flow-list | Human toxicity, non-cancer_organics | — | 1.4531e-06 | 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
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