Bhhatarai, B.; Gramatica, P. Modelling physico-chemical properties of (benzo)triazoles, and screening for environmental partitioning. Water Res. 2011, 45, 3, 1463–1471.
Compound
| ID: | 000134-58-7 | |
|---|---|---|
| Name: | 5-amino-2,3-dihydrotriazolo[4,5-e]pyrimidin-7-one | |
| Description: | InChI code and name were downloaded from http://cactus.nci.nih.gov | |
| Labels: | ||
| CAS: | 134-58-7 | |
| InChi Code: | InChI=1S/C4H4N6O/c5-4-6-2-1(3(11)7-4)8-10-9-2/h(H4,5,6,7,8,9,10,11) |
Properties
logWS: Aqueous solubility as logWS [mg/L]
| Value | Source or prediction |
|---|---|
| 4.167 |
experimental value |
| 4.27 |
Eq1: Model for aqueous solubility (Training set) |
logKow: Octanol/water partition coefficient as logKow
| Value | Source or prediction |
|---|---|
| -0.71 |
experimental value |
| -1.26 |
Eq2: Model for octanol/water partition coefficient (Training set) |