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: | 933 | |
|---|---|---|
| Name: | (2S)-N-(3-chloro-4-methylphenyl)-2-methylpentanimidic acid | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Pentanochlor | |
| Labels: | ||
| CAS: | 2307-68-8 | |
| InChi Code: | InChI=1S/C13H18ClNO/c1-4-5-10(3)13(16)15-11-7-6-9(2)12(14)8-11/h6-8,10H,4-5H2,1-3H3,(H,15,16)/t10-/m0/s1 |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 2.76 |
experimental value |
| 2.7642 |
Tab2.Model_2: logKoc (Training set) |