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: | 686 | |
|---|---|---|
| Name: | 3,3'-dichloro-[1,1'-biphenyl]-4,4'-diamine | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 3.3'-dichlorobenzidine | |
| Labels: | ||
| CAS: | 91-94-1 | |
| InChi Code: | InChI=1S/C12H10Cl2N2/c13-9-5-7(1-3-11(9)15)8-2-4-12(16)10(14)6-8/h1-6H,15-16H2 |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 4.35 |
experimental value |
| 3.6115 |
Tab2.Model_2: logKoc (Training set) |
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| -0.134174539 |
experimental value |
| 0.571 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |