Gramatica, P.; Cassani, S.; Chirico, N. QSARINS-chem: Insubria datasets and new QSAR/QSPR models for environmental pollutants in QSARINS. J. Comput. Chem. 2014, 35, 1036–1044.
Compound
| ID: | 524 | |
|---|---|---|
| Name: | 1-chloro-2-(2-chloroethoxy)ethane | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Bis(2-chloroethyl) ether | |
| Labels: | ||
| CAS: | 111-44-4 | |
| InChi Code: | InChI=1S/C4H8Cl2O/c5-1-3-7-4-2-6/h1-4H2 |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 1.52 |
experimental value |
| 1.7509 |
Tab2.Model_2: logKoc (Training set) |
M3.GHLI: Global half-life index i
| Value | Source or prediction |
|---|---|
| -0.47674 |
experimental value |
| 0.5066 |
Tab2.Model_3: Global half-life index (Training set) |
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| -0.814174539 |
experimental value |
| -0.5579 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID9020168 | US EPA CompTox Dashboard |