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: | 1084 | |
|---|---|---|
| Name: | (3R,4S)-3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Fluorochloridone | |
| Labels: | ||
| CAS: | 61213-25-0 | |
| InChi Code: | InChI=1S/C12H10Cl2F3NO/c13-5-7-6-18(11(19)10(7)14)9-3-1-2-8(4-9)12(15,16)17/h1-4,7,10H,5-6H2/t7-,10-/m1/s1 |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 2.55 |
experimental value |
| 2.7973 |
Tab2.Model_2: logKoc (Training set) |