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Ethyl 3-acetyl-6-methyl-4-phenyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CCOC(=O)C1=C(NC(=S)N(C1c2ccccc2)C(=O)C)C
InChI=1S/C16H18N2O3S/c1-4-21-15(20)13-10(2)17-16(22)18(11(3)19)14(13)12-8-6-5-7-9-12/h5-9,14H,4H2,1-3H3,(H,17,22)
NVFZLZINXBEXLY-UHFFFAOYSA-N
CSID:2048725, http://www.chemspider.com/Chemical-Structure.2048725.html (accessed 19:23, May 21, 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) = 2.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 491.60 (Adapted Stein & Brown method) Melting Pt (deg C): 208.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.04E-010 (Modified Grain method) Subcooled liquid VP: 4.47E-008 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): 82.51 log Kow used: 2.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.3128 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.66E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.559E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.42 (KowWin est) Log Kaw used: -10.636 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.056 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3185 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5494 (weeks-months) Biowin4 (Primary Survey Model) : 4.0331 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4439 Biowin6 (MITI Non-Linear Model): 0.2503 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5664 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): 5.96E-006 Pa (4.47E-008 mm Hg) Log Koa (Koawin est ): 13.056 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.503 Octanol/air (Koa) model: 2.79 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.948 Mackay model : 0.976 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 115.5796 E-12 cm3/molecule-sec Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.111 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): 0.962 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 526 Log Koc: 2.721 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.954E-003 L/mol-sec Kb Half-Life at pH 8: 11.238 years Kb Half-Life at pH 7: 112.381 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.161 (BCF = 14.5) log Kow used: 2.42 (estimated) Volatilization from Water: Henry LC: 5.66E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.846E+009 hours (7.691E+007 days) Half-Life from Model Lake : 2.014E+010 hours (8.39E+008 days) Removal In Wastewater Treatment: Total removal: 2.89 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.79 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 0.000135 1.39 1000 Water 16.9 900 1000 Soil 83 1.8e+003 1000 Sediment 0.12 8.1e+003 0 Persistence Time: 1.62e+003 hr
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