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: | 791 | |
|---|---|---|
| Name: | pentacyclo[10.7.1.0²,⁷.0⁸,²⁰.0¹³,¹⁸]icosa-1(19),2,4,6,8(20),9,11,13,15,17-decaene | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Benzo[b]fluoranthene | |
| Labels: | ||
| CAS: | 205-99-2 | |
| InChi Code: | InChI=1S/C20H12/c1-2-7-14-13(6-1)12-19-16-9-4-3-8-15(16)18-11-5-10-17(14)20(18)19/h1-12H |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 5.36 |
experimental value |
| 5.4589 |
Tab2.Model_2: logKoc (Training set) |