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Methyl 4-(methylsulfanyl)-6-oxo-2-phenyl-1,6-dihydro-5-pyrimidinecarboxylate
COC(=O)c1c(=O)[nH]c(nc1SC)c2ccccc2
InChI=1S/C13H12N2O3S/c1-18-13(17)9-11(16)14-10(15-12(9)19-2)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,14,15,16)
DUFVWIHMRDQMJJ-UHFFFAOYSA-N
CSID:2055292, http://www.chemspider.com/Chemical-Structure.2055292.html (accessed 16:15, May 19, 2024)
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) = 2.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 527.00 (Adapted Stein & Brown method) Melting Pt (deg C): 225.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.04E-011 (Modified Grain method) Subcooled liquid VP: 5.66E-009 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 78.22 log Kow used: 2.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3445.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.20E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.878E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.73 (KowWin est) Log Kaw used: -10.309 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.039 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1284 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6966 (weeks-months) Biowin4 (Primary Survey Model) : 3.8884 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4024 Biowin6 (MITI Non-Linear Model): 0.1855 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0219 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): 7.55E-007 Pa (5.66E-009 mm Hg) Log Koa (Koawin est ): 13.039 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.98 Octanol/air (Koa) model: 2.69 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35.8742 E-12 cm3/molecule-sec Half-Life = 0.298 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.578 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1193 Log Koc: 3.077 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.604E-003 L/mol-sec Kb Half-Life at pH 8: 3.326 years Kb Half-Life at pH 7: 33.258 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.403 (BCF = 25.3) log Kow used: 2.73 (estimated) Volatilization from Water: Henry LC: 1.2E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.11E+008 hours (3.379E+007 days) Half-Life from Model Lake : 8.847E+009 hours (3.686E+008 days) Removal In Wastewater Treatment: Total removal: 3.95 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.84 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 0.0022 4.63 1000 Water 14.3 900 1000 Soil 85.5 1.8e+003 1000 Sediment 0.182 8.1e+003 0 Persistence Time: 1.71e+003 hr
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