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: | 648 | |
|---|---|---|
| Name: | 1-chloro-4-[2,2-dichloro-1-(4-chlorophenyl)ethyl]benzene | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: p.p'-DDD | |
| Labels: | ||
| CAS: | 72-54-8 | |
| InChi Code: | InChI=1S/C14H10Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8,13-14H |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 4.8 |
experimental value |
| 4.9065 |
Tab2.Model_2: logKoc (Training set) |
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| 2.440825461 |
experimental value |
| 2.0964 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |