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: | 704 | |
|---|---|---|
| Name: | 3-(trifluoromethyl)aniline | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 3-aminobenzotrifluoride | |
| Labels: | ||
| CAS: | 98-16-8 | |
| InChi Code: | InChI=1S/C7H6F3N/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4H,11H2 |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 2.36 |
experimental value |
| 1.8004 |
Tab2.Model_2: logKoc (Training set) |
M12.pLC50: Acute inhalation toxicity in mice as log(1/LC50) [-log(mmol/m^3)] i
| Value | Source or prediction |
|---|---|
| 5.368 |
experimental value |
| 4.5882 |
Tab2.Model_12: PFC inal. mouse LC50 (Training set) |
M13.pLC50: Acute inhalation toxicity in rat as log(1/LC50) [-log(mmol/m^3)] i
| Value | Source or prediction |
|---|---|
| 5.5637 |
experimental value |
| 4.7432 |
Tab2.Model_13: PFC inal. rat LC50 (Training set) |
M15.logSw: Water solubility as log(Sw) [log(mg/L)]
| Value | Source or prediction |
|---|---|
| 3.74 |
experimental value |
| 3.4295 |
Tab2.Model_15: PFC solubility in water (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID9024512 | US EPA CompTox Dashboard |