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: | 65 | |
|---|---|---|
| Name: | (1S)-2-methyl-1-(pyrimidin-5-yl)-1-[4-(trifluoromethoxy)phenyl]propan-1-ol | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Flurprimidol | |
| Labels: | ||
| CAS: | 56425-91-3 | |
| InChi Code: | InChI=1S/C15H15F3N2O2/c1-10(2)14(21,12-7-19-9-20-8-12)11-3-5-13(6-4-11)22-15(16,17)18/h3-10,21H,1-2H3/t14-/m0/s1 |
Properties
M21.pEC50: 72-h Algal toxicity as log(1/EC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 5.57 |
experimental value |
| 4.8235 |
Tab2.Model_21: (B)TAZ P. subcapitata EC50 (Training set) |
M22.pEC50: Daphnia toxicity as log(1/EC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 4.42 |
experimental value |
| 4.467 |
Tab2.Model_22: (B)TAZ D.magna EC50 (Training set) |
M23.pLC50: 96-h Rainbow trout toxicity as log(1/LC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 4.23 |
experimental value |
| 4.7957 |
Tab2.Model_23: (B)TAZ O. mykiss LC50 (Training set) |