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: | 802 | |
|---|---|---|
| Name: | 5-bromo-3-[(2S)-butan-2-yl]-2-hydroxy-6-methyl-3,4-dihydropyrimidin-4-one | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Bromacil | |
| Labels: | ||
| CAS: | 314-40-9 | |
| InChi Code: | InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14)/t5-/m0/s1 |
Properties
M1.pLC50: 96-h Fathead minnow toxicity as log(1/LC50) [-log(mol/L)]
| Value | Source or prediction |
|---|---|
| 3.15 |
experimental value |
| 3.6791 |
Tab2.Model_1: P. promelas LC50 (Training set) |
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 1.73 |
experimental value |
| 1.6468 |
Tab2.Model_2: logKoc (Training set) |
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| -1.329174539 |
experimental value |
| -1.2659 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |