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: | 1094 | |
|---|---|---|
| Name: | (S)-cyano(3-phenoxyphenyl)methyl (2R)-2-[4-(difluoromethoxy)phenyl]-3-methylbutanoate | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Flucythrinate | |
| Labels: | ||
| CAS: | 70124-77-5 | |
| InChi Code: | InChI=1S/C26H23F2NO4/c1-17(2)24(18-11-13-21(14-12-18)32-26(27)28)25(30)33-23(16-29)19-7-6-10-22(15-19)31-20-8-4-3-5-9-20/h3-15,17,23-24,26H,1-2H3/t23-,24-/m1/s1 |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 5 |
experimental value |
| 5.13 |
Tab2.Model_2: logKoc (Training set) |