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: | 1108 | |
|---|---|---|
| Name: | (1R,2S,4S)-1-methyl-2-[(2-methylphenyl)methoxy]-4-(propan-2-yl)-7-oxabicyclo[2.2.1]heptane | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Cinmethylin | |
| Labels: | ||
| CAS: | 87818-31-3 | |
| InChi Code: | InChI=1S/C18H26O2/c1-13(2)18-10-9-17(4,20-18)16(11-18)19-12-15-8-6-5-7-14(15)3/h5-8,13,16H,9-12H2,1-4H3/t16-,17+,18-/m0/s1 |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 2.6 |
experimental value |
| 3.7222 |
Tab2.Model_2: logKoc (Training set) |