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: | 561 | |
|---|---|---|
| Name: | pentacyclo[10.7.1.0²,¹¹.0⁴,⁹.0¹⁶,²⁰]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Benzo(k)fluoranthene | |
| Labels: | ||
| CAS: | 207-08-9 | |
| InChi Code: | InChI=1S/C20H12/c1-2-6-15-12-19-17-10-4-8-13-7-3-9-16(20(13)17)18(19)11-14(15)5-1/h1-12H |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 4.99 |
experimental value |
| 5.4603 |
Tab2.Model_2: logKoc (Training set) |
M3.GHLI: Global half-life index i
| Value | Source or prediction |
|---|---|
| 2.42434 |
experimental value |
| 1.8248 |
Tab2.Model_3: Global half-life index (Training set) |
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| -0.064174539 |
experimental value |
| 0.1461 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |