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: | 717 | |
|---|---|---|
| Name: | N-methylaniline | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: N-methylaniline | |
| Labels: | ||
| CAS: | 100-61-8 | |
| InChi Code: | InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3 |
Properties
M1.pLC50: 96-h Fathead minnow toxicity as log(1/LC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 3.03 |
experimental value |
| 3.0165 |
Tab2.Model_1: P. promelas LC50 (Training set) |
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 2.28 |
experimental value |
| 2.2635 |
Tab2.Model_2: logKoc (Training set) |
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| -0.879174539 |
experimental value |
| -0.563 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID9021841 | US EPA CompTox Dashboard |