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: | 793 | |
|---|---|---|
| Name: | pentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁷,²²]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Dibenz[a,j]anthracene | |
| Labels: | ||
| CAS: | 224-41-9 | |
| InChi Code: | InChI=1S/C22H14/c1-3-7-19-15(5-1)9-11-17-13-18-12-10-16-6-2-4-8-20(16)22(18)14-21(17)19/h1-14H |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 6.02 |
experimental value |
| 5.9066 |
Tab2.Model_2: logKoc (Training set) |