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: | 1214 | |
|---|---|---|
| Name: | 2,6-di-tert-butyl-4-methylphenol | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 2,6-Di(tert)butyl-4-methylphenol | |
| Labels: | ||
| CAS: | 128-37-0 | |
| InChi Code: | InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3 |
Properties
M1.pLC50: 96-h Fathead minnow toxicity as log(1/LC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 5.78 |
experimental value |
| 5.2034 |
Tab2.Model_1: P. promelas LC50 (Training set) |
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| 0.320825461 |
experimental value |
| -0.1763 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID2020216 | US EPA CompTox Dashboard |