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: | 786 | |
|---|---|---|
| Name: | hexacyclo[10.10.2.0²,⁷.0⁹,²³.0¹⁴,¹⁹.0²⁰,²⁴]tetracosa-1(22),2,4,6,8,10,12,14,16,18,20,23-dodecaene | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Dibenzo[a,i]pyrene | |
| Labels: | ||
| CAS: | 189-55-9 | |
| InChi Code: | InChI=1S/C24H14/c1-3-7-19-15(5-1)13-17-9-10-18-14-16-6-2-4-8-20(16)22-12-11-21(19)23(17)24(18)22/h1-14H |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 5.71 |
experimental value |
| 6.3986 |
Tab2.Model_2: logKoc (Training set) |