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: | 1047 | |
|---|---|---|
| Name: | 3,3-dimethyl-1-[4-(propan-2-yl)phenyl]urea | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Isoproturon | |
| Labels: | ||
| CAS: | 34123-59-6 | |
| InChi Code: | InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15) |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 2.11 |
experimental value |
| 2.3495 |
Tab2.Model_2: logKoc (Training set) |