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Methyl 6-methyl-2-thioxo-4-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CC1=C(C(NC(=S)N1)c2ccc(cc2)OC(F)(F)F)C(=O)OC
InChI=1S/C14H13F3N2O3S/c1-7-10(12(20)21-2)11(19-13(23)18-7)8-3-5-9(6-4-8)22-14(15,16)17/h3-6,11H,1-2H3,(H2,18,19,23)
OPTXRRQFMKDBRO-UHFFFAOYSA-N
CSID:11057635, http://www.chemspider.com/Chemical-Structure.11057635.html (accessed 00:16, Aug 6, 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) = 2.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 447.91 (Adapted Stein & Brown method) Melting Pt (deg C): 188.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.08E-008 (Modified Grain method) Subcooled liquid VP: 5.54E-007 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): 391.7 log Kow used: 2.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.5736 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.13E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.256E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.61 (KowWin est) Log Kaw used: -8.601 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.211 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5785 Biowin2 (Non-Linear Model) : 0.8085 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9488 (months ) Biowin4 (Primary Survey Model) : 3.5852 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4235 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1103 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): 7.39E-005 Pa (5.54E-007 mm Hg) Log Koa (Koawin est ): 11.211 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0406 Octanol/air (Koa) model: 0.0399 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.595 Mackay model : 0.765 Octanol/air (Koa) model: 0.761 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 67.3730 E-12 cm3/molecule-sec Half-Life = 0.159 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.905 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.68 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1039 Log Koc: 3.017 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.069E-003 L/mol-sec Kb Half-Life at pH 8: 10.614 years Kb Half-Life at pH 7: 106.143 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.310 (BCF = 20.42) log Kow used: 2.61 (estimated) Volatilization from Water: Henry LC: 6.13E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.777E+007 hours (7.406E+005 days) Half-Life from Model Lake : 1.939E+008 hours (8.079E+006 days) Removal In Wastewater Treatment: Total removal: 3.45 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.34 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 0.00101 1.88 1000 Water 13.6 1.44e+003 1000 Soil 86.3 2.88e+003 1000 Sediment 0.144 1.3e+004 0 Persistence Time: 2.42e+003 hr
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