Propanoic Acid, 2-hydroxy-, Compound With 3-[2-(dimethylamino)ethyl]1-(2-ethylhexyl)(4-methyl-1,3-phenylene)bis[carbamate] ( 1:1)
002532e0-e867-47b8-a25f-626c5b574918
Identity
- Substance
- fo-5c508d5d3dc6b7be MolecularComplex
- Source
- EF 3.1
- Unit
- kg
- Context
- Environmental → Water → Long-term
- CAS
- 68227-46-3
- EC
- 269-358-5
Context
- Dimension
- Environmental
- Media
- Water
- Water body
- Long-term
Alternative labels
4- Carbamic acid, [[3-[[2-(dimethylamino)ethoxy]carbonyl]amino]-4-methylphenyl]-, 2-ethylhexyl ester, mono(2-hydroxypropanoate)
- Propanoic acid, 2-hydroxy-, compd. with 2-ethylhexyl N-[3-[[[2-(dimethylamino)ethoxy]carbonyl]amino]-4-methylphenyl]carbamate (1:1)
- Propanoic acid, 2-hydroxy-, compd. with 2-ethylhexyl [3-[[[2-(dimethylamino)ethoxy]carbonyl]amino]-4-methylphenyl]carbamate (1:1)
- Propanoic acid, 2-hydroxy-, compd. with 2-ethylhexyl [[3-[[2-(dimethylamino)ethoxy]carbonyl]amino]-4-methylphenyl]carbamate (1:1)
Source lists
1| List | Version | Source flow | Name there | Why this flow |
|---|---|---|---|---|
| EF | 3.1 | 002532e0-e867-47b8-a25f-626c5b574918 | propanoic acid, 2-hydroxy-, compound with 3-[2-(dimethylamino)ethyl]1-(2-ethylhexyl)(4-methyl-1,3-phenylene)bis[carbamate] ( 1:1) | 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 | 002532e0-e867-47b8-a25f-626c5b574918 | propanoic acid, 2-hydroxy-, compound with 3-[2-(dimethylamino)ethyl]1-(2-ethylhexyl)(4-methyl-1,3-phenylene)bis[carbamate] ( 1:1) | Emissions/Emissions to water/Emissions to water, unspecified (long-term) | exactMatch | — |
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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