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: | 787 | |
|---|---|---|
| Name: | hexacyclo[12.8.0.0²,¹¹.0³,⁸.0⁴,²¹.0¹⁷,²²]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Benzo[g,h,i]perylene | |
| Labels: | ||
| CAS: | 191-24-2 | |
| InChi Code: | InChI=1S/C22H12/c1-3-13-7-9-15-11-12-16-10-8-14-4-2-6-18-17(5-1)19(13)21(15)22(16)20(14)18/h1-12H |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 5.38 |
experimental value |
| 5.9582 |
Tab2.Model_2: logKoc (Training set) |