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: | 1205 | |
|---|---|---|
| Name: | 2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenol | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Phenol. 2.2 -methylenebis[6-(1.1-dimethylethyl)-4-methyl- | |
| Labels: | ||
| CAS: | 119-47-1 | |
| InChi Code: | InChI=1S/C23H32O2/c1-14-9-16(20(24)18(11-14)22(3,4)5)13-17-10-15(2)12-19(21(17)25)23(6,7)8/h9-12,24-25H,13H2,1-8H3 |
Properties
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| 0.025825461 |
experimental value |
| 0.5147 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |