S-[(5-Methoxy-2-oxo-1,3,4-thiadiazol-3(2H)-yl)methyl] O,O-dimethyl phosphorodithioate
COc1nn(c(=O)s1)CSP(=S)(OC)OC
InChI=1S/C6H11N2O4PS3/c1-10-5-7-8(6(9)16-5)4-15-13(14,11-2)12-3/h4H2,1-3H3
MEBQXILRKZHVCX-UHFFFAOYSA-N
CSID:13115, http://www.chemspider.com/Chemical-Structure.13115.html (accessed 08:40, Nov 29, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.58 Log Kow (Exper. database match) = 2.20 Exper. Ref: Tomlin,C (1997) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 418.78 (Adapted Stein & Brown method) Melting Pt (deg C): 84.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.16E-006 (Modified Grain method) MP (exp database): 39 deg C VP (exp database): 3.37E-06 mm Hg at 25 deg C Subcooled liquid VP: 4.64E-006 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 157.3 log Kow used: 2.20 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 187 mg/L (20 deg C) Exper. Ref: BOWMAN,BT & SANS,WW (1983) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17372 mg/L Wat Sol (Exper. database match) = 187.00 Exper. Ref: BOWMAN,BT & SANS,WW (1983) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Esters (phosphate) Hydrazines Nearest analog analysis: pesticides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.10E-009 atm-m3/mole Group Method: Incomplete Exper Database: 7.17E-09 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.462E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.20 (exp database) Log Kaw used: -6.533 (exp database) Log Koa (KOAWIN v1.10 estimate): 8.733 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9176 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6848 (weeks-months) Biowin4 (Primary Survey Model) : 3.8769 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0181 Biowin6 (MITI Non-Linear Model): 0.0101 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1504 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000619 Pa (4.64E-006 mm Hg) Log Koa (Koawin est ): 8.733 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00485 Octanol/air (Koa) model: 0.000133 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.149 Mackay model : 0.28 Octanol/air (Koa) model: 0.0105 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 149.8083 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.857 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.214 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.994 (BCF = 9.863) log Kow used: 2.20 (expkow database) Volatilization from Water: Henry LC: 7.17E-009 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.42E+005 hours (5916 days) Half-Life from Model Lake : 1.549E+006 hours (6.454E+004 days) Removal In Wastewater Treatment: Total removal: 2.48 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.38 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.04 1.71 1000 Water 22.9 900 1000 Soil 77 1.8e+003 1000 Sediment 0.115 8.1e+003 0 Persistence Time: 1.15e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight