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: | 1278 | |
|---|---|---|
| Name: | 1,1,1,3,3,3-hexafluoropropan-2-ol | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: hexafluoroisopropanol | |
| Labels: | ||
| CAS: | 920-66-1 | |
| InChi Code: | InChI=1S/C3H2F6O/c4-2(5,6)1(10)3(7,8)9/h1,10H |
Properties
M1.pLC50: 96-h Fathead minnow toxicity as log(1/LC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 2.84 |
experimental value |
| 2.669 |
Tab2.Model_1: P. promelas LC50 (Training set) |
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| -1.319174539 |
experimental value |
| -0.8899 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |
M13.pLC50: Acute inhalation toxicity in rat as log(1/LC50) [-log(mmol/m^3)] i
| Value | Source or prediction |
|---|---|
| 1.9301 |
experimental value |
| 2.0544 |
Tab2.Model_13: PFC inal. rat LC50 (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID1022134 | US EPA CompTox Dashboard |