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Ethyl 6-methyl-4-(3-methylphenyl)-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CCOC(=O)C1=C(NC(=S)NC1c2cccc(c2)C)C
InChI=1S/C15H18N2O2S/c1-4-19-14(18)12-10(3)16-15(20)17-13(12)11-7-5-6-9(2)8-11/h5-8,13H,4H2,1-3H3,(H2,16,17,20)
QIRDATUZCCMNQP-UHFFFAOYSA-N
CSID:2259383, http://www.chemspider.com/Chemical-Structure.2259383.html (accessed 06:37, Jul 9, 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) = 2.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 455.64 (Adapted Stein & Brown method) Melting Pt (deg C): 191.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.32E-009 (Modified Grain method) Subcooled liquid VP: 3.56E-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): 852.5 log Kow used: 2.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.772 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.93E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.833E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.60 (KowWin est) Log Kaw used: -8.103 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.703 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0483 Biowin2 (Non-Linear Model) : 0.9980 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5686 (weeks-months) Biowin4 (Primary Survey Model) : 3.7946 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4334 Biowin6 (MITI Non-Linear Model): 0.2676 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4135 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): 4.75E-005 Pa (3.56E-007 mm Hg) Log Koa (Koawin est ): 10.703 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0632 Octanol/air (Koa) model: 0.0124 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.695 Mackay model : 0.835 Octanol/air (Koa) model: 0.498 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 181.1521 E-12 cm3/molecule-sec Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.709 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): 0.765 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1072 Log Koc: 3.030 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 = 1.304 (BCF = 20.12) log Kow used: 2.60 (estimated) Volatilization from Water: Henry LC: 1.93E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.169E+006 hours (2.154E+005 days) Half-Life from Model Lake : 5.639E+007 hours (2.35E+006 days) Removal In Wastewater Treatment: Total removal: 3.41 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.31 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 0.00576 1.03 1000 Water 15.9 900 1000 Soil 83.9 1.8e+003 1000 Sediment 0.157 8.1e+003 0 Persistence Time: 1.55e+003 hr
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