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Ethyl {2-[5-(benzylcarbamoyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-4-pyrimidinyl]-4-chlorophenoxy}acetate
CCOC(=O)COc1ccc(cc1C2C(=C(NC(=O)N2)C)C(=O)NCc3ccccc3)Cl
InChI=1S/C23H24ClN3O5/c1-3-31-19(28)13-32-18-10-9-16(24)11-17(18)21-20(14(2)26-23(30)27-21)22(29)25-12-15-7-5-4-6-8-15/h4-11,21H,3,12-13H2,1-2H3,(H,25,29)(H2,26,27,30)
QTVNYOIQBSIVNK-UHFFFAOYSA-N
CSID:2253144, http://www.chemspider.com/Chemical-Structure.2253144.html (accessed 04:59, Apr 27, 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) = 2.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 659.27 (Adapted Stein & Brown method) Melting Pt (deg C): 287.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.53E-015 (Modified Grain method) Subcooled liquid VP: 2.03E-012 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): 6.386 log Kow used: 2.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 25.136 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.37E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.387E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.71 (KowWin est) Log Kaw used: -18.861 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.571 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9915 Biowin2 (Non-Linear Model) : 0.9951 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0305 (months ) Biowin4 (Primary Survey Model) : 3.5381 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1216 Biowin6 (MITI Non-Linear Model): 0.0139 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4109 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): 2.71E-010 Pa (2.03E-012 mm Hg) Log Koa (Koawin est ): 21.571 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.11E+004 Octanol/air (Koa) model: 9.14E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 58.3478 E-12 cm3/molecule-sec Half-Life = 0.183 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.200 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.564E+004 Log Koc: 4.745 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.205E+000 L/mol-sec Kb Half-Life at pH 8: 1.908 days Kb Half-Life at pH 7: 19.076 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.390 (BCF = 24.54) log Kow used: 2.71 (estimated) Volatilization from Water: Henry LC: 3.37E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.718E+017 hours (1.549E+016 days) Half-Life from Model Lake : 4.056E+018 hours (1.69E+017 days) Removal In Wastewater Treatment: Total removal: 3.86 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.75 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 1.66e-008 2.02 1000 Water 12.6 1.44e+003 1000 Soil 87.3 2.88e+003 1000 Sediment 0.164 1.3e+004 0 Persistence Time: 2.52e+003 hr
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