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: | 947 | |
|---|---|---|
| Name: | (3aS,7aS)-2-[(1,1,2,2-tetrachloroethyl)sulfanyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1,3-dione | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Captafol | |
| Labels: | ||
| CAS: | 2939-80-2 | |
| InChi Code: | InChI=1S/C10H9Cl4NO2S/c11-9(12)10(13,14)18-15-7(16)5-3-1-2-4-6(5)8(15)17/h1-2,5-6,9H,3-4H2/t5-,6-/m0/s1 |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 3.32 |
experimental value |
| 2.4945 |
Tab2.Model_2: logKoc (Training set) |