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: | 768 | |
|---|---|---|
| Name: | hexacyclo[10.10.2.0²,⁷.0⁹,²³.0¹³,¹⁸.0²⁰,²⁴]tetracosa-1(22),2,4,6,9,11,13,15,17,20,23-undecaene-8,19-dione | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Dibenzo[a,h]pyrene-7,14-dione | |
| Labels: | ||
| CAS: | 128-66-5 | |
| InChi Code: | InChI=1S/C24H12O2/c25-23-17-7-3-1-5-13(17)15-9-11-20-22-16(10-12-19(23)21(15)22)14-6-2-4-8-18(14)24(20)26/h1-12H |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 4.28 |
experimental value |
| 4.7375 |
Tab2.Model_2: logKoc (Training set) |