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: | 002642-71-9 | |
|---|---|---|
| Name: | 3-(diethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one | |
| Description: | InChI code and name were downloaded from http://cactus.nci.nih.gov | |
| Labels: | ||
| CAS: | 2642-71-9 | |
| InChi Code: | InChI=1S/C12H16N3O3PS2/c1-3-17-19(20,18-4-2)21-9-15-12(16)10-7-5-6-8-11(10)13-14-15/h5-8H,3-4,9H2,1-2H3 |
Properties
logWS: Aqueous solubility as logWS [mg/L]
| Value | Source or prediction |
|---|---|
| 1.021 |
experimental value |
| 1.41 |
Eq1: Model for aqueous solubility (Training set) |
logVP: Vapour pressure as logVP [mm Hg]
| Value | Source or prediction |
|---|---|
| -5.62 |
experimental value |
| -5.16 |
Eq3: Model for vapor pressure (Training set) |
MP: Melting point [°C]
| Value | Source or prediction |
|---|---|
| 53 |
experimental value |
| 57.85 |
Eq4: Model for melting point (Training set) |
logKow: Octanol/water partition coefficient as logKow
| Value | Source or prediction |
|---|---|
| 3.4 |
experimental value |