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: | 388 | |
|---|---|---|
| Name: | pentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁵,²⁰]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: Dibenzo[a.h]anthracene | |
| Labels: | ||
| CAS: | 53-70-3 | |
| InChi Code: | InChI=1S/C22H14/c1-3-7-19-15(5-1)9-11-17-14-22-18(13-21(17)19)12-10-16-6-2-4-8-20(16)22/h1-14H |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 6.25 |
experimental value |
| 5.911 |
Tab2.Model_2: logKoc (Training set) |
M3.GHLI: Global half-life index i
| Value | Source or prediction |
|---|---|
| 2.42434 |
experimental value |
| 2.0354 |
Tab2.Model_3: Global half-life index (Training set) |
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| 0.210825461 |
experimental value |
| 0.3338 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |