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: | 632 | |
|---|---|---|
| Name: | 16-methylpentacyclo[11.6.1.0²,¹¹.0⁵,¹⁰.0¹⁷,²⁰]icosa-1,3,5,7,9,11,13,15,17(20)-nonaene | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 3-Methylcholanthrene | |
| Labels: | ||
| CAS: | 56-49-5 | |
| InChi Code: | InChI=1S/C21H16/c1-13-6-7-15-12-20-17-5-3-2-4-14(17)8-9-18(20)19-11-10-16(13)21(15)19/h2-9,12H,10-11H2,1H3 |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 6.1 |
experimental value |
| 5.5294 |
Tab2.Model_2: logKoc (Training set) |