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: | 789 | |
|---|---|---|
| Name: | hexacyclo[16.3.1.0²,⁷.0⁸,²¹.0¹¹,²⁰.0¹⁴,¹⁹]docosa-1(21),2,4,6,8,10,12,14,16,18(22),19-undecaene | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Indeno[1,2,3-cd]pyrene | |
| Labels: | ||
| CAS: | 193-39-5 | |
| InChi Code: | InChI=1S/C22H12/c1-2-7-17-16(6-1)18-11-10-14-9-8-13-4-3-5-15-12-19(17)22(18)21(14)20(13)15/h1-12H |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 6.33 |
experimental value |
| 5.9386 |
Tab2.Model_2: logKoc (Training set) |