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: | 814 | |
|---|---|---|
| Name: | ethyl 2,2-bis(4-chlorophenyl)-2-hydroxyacetate | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Chlorobenzilate | |
| Labels: | ||
| CAS: | 510-15-6 | |
| InChi Code: | InChI=1S/C16H14Cl2O3/c1-2-21-15(19)16(20,11-3-7-13(17)8-4-11)12-5-9-14(18)10-6-12/h3-10,20H,2H2,1H3 |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 3.38 |
experimental value |
| 3.4188 |
Tab2.Model_2: logKoc (Training set) |
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| -0.084174539 |
experimental value |
| 0.126 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |