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: | 935 | |
|---|---|---|
| Name: | [2-(4-tert-butylphenoxy)cyclohexyl] prop-2-ynyl sulfite | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Propargite | |
| Labels: | ||
| CAS: | 2312-35-8 | |
| InChi Code: | InChI=1S/C19H26O4S/c1-5-14-21-24(20)23-18-9-7-6-8-17(18)22-16-12-10-15(11-13-16)19(2,3)4/h1,10-13,17-18H,6-9,14H2,2-4H3/t17-,18+,24-/m0/s1 |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 3.6 |
experimental value |
| 3.6252 |
Tab2.Model_2: logKoc (Training set) |