(1Z)-2-[(Dimethoxyphosphoryl)sulfanyl]-N-methylethanimidic acid
C/N=C(/CSP(=O)(OC)OC)\O
InChI=1S/C5H12NO4PS/c1-6-5(7)4-12-11(8,9-2)10-3/h4H2,1-3H3,(H,6,7)
PZXOQEXFMJCDPG-UHFFFAOYSA-N
CSID:13574, http://www.chemspider.com/Chemical-Structure.13574.html (accessed 06:23, Jun 1, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -1.49 Log Kow (Exper. database match) = -0.74 Exper. Ref: Tomlin,C (1997) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 364.27 (Adapted Stein & Brown method) Melting Pt (deg C): 87.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.04E-005 (Modified Grain method) MP (exp database): -28 deg C VP (exp database): 2.48E-05 mm Hg at 20 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.602e+005 log Kow used: -0.74 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1e+006 mg/L ( deg C) Exper. Ref: HARTLEY,D & KIDD,H (1991) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L Wat Sol (Exper. database match) = 1000000.00 Exper. Ref: HARTLEY,D & KIDD,H (1991) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Esters (phosphate) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.56E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.058E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.74 (exp database) Log Kaw used: -11.729 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.989 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1701 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8276 (weeks ) Biowin4 (Primary Survey Model) : 4.2109 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4099 Biowin6 (MITI Non-Linear Model): 0.2451 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5825 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): 0.00331 Pa (2.48E-005 mm Hg) Log Koa (Koawin est ): 10.989 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000907 Octanol/air (Koa) model: 0.0239 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0317 Mackay model : 0.0677 Octanol/air (Koa) model: 0.657 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.9939 E-12 cm3/molecule-sec Half-Life = 0.411 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.938 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0497 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 77.67 Log Koc: 1.890 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 = 0.500 (BCF = 3.162) log Kow used: -0.74 (expkow database) Volatilization from Water: Henry LC: 4.56E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.875E+010 hours (7.811E+008 days) Half-Life from Model Lake : 2.045E+011 hours (8.521E+009 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 1.08e-006 9.88 1000 Water 38.9 360 1000 Soil 61 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 580 hr
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