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Cyclohexyl 4-(3,4-dichlorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CC1=C(C(NC(=O)N1)c2ccc(c(c2)Cl)Cl)C(=O)OC3CCCCC3
InChI=1S/C18H20Cl2N2O3/c1-10-15(17(23)25-12-5-3-2-4-6-12)16(22-18(24)21-10)11-7-8-13(19)14(20)9-11/h7-9,12,16H,2-6H2,1H3,(H2,21,22,24)
XKORNTKHOGMEKD-UHFFFAOYSA-N
CSID:2131321, http://www.chemspider.com/Chemical-Structure.2131321.html (accessed 05:02, Apr 29, 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) = 4.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 502.29 (Adapted Stein & Brown method) Melting Pt (deg C): 213.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.36E-010 (Modified Grain method) Subcooled liquid VP: 2.4E-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): 0.2655 log Kow used: 4.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.1649 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.03E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.483E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.88 (KowWin est) Log Kaw used: -10.907 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.787 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3744 Biowin2 (Non-Linear Model) : 0.0843 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0792 (months ) Biowin4 (Primary Survey Model) : 3.1930 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0544 Biowin6 (MITI Non-Linear Model): 0.0079 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6900 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): 3.2E-006 Pa (2.4E-008 mm Hg) Log Koa (Koawin est ): 15.787 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.937 Octanol/air (Koa) model: 1.5E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.971 Mackay model : 0.987 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.9014 E-12 cm3/molecule-sec Half-Life = 0.233 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.796 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): 0.979 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.156E+004 Log Koc: 4.499 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.874E-004 L/mol-sec Kb Half-Life at pH 8: 45.060 years Kb Half-Life at pH 7: 450.601 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.055 (BCF = 1136) log Kow used: 4.88 (estimated) Volatilization from Water: Henry LC: 3.03E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.783E+009 hours (1.576E+008 days) Half-Life from Model Lake : 4.127E+010 hours (1.72E+009 days) Removal In Wastewater Treatment: Total removal: 73.54 percent Total biodegradation: 0.65 percent Total sludge adsorption: 72.89 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 6.48e-005 2.23 1000 Water 6.6 1.44e+003 1000 Soil 77.9 2.88e+003 1000 Sediment 15.5 1.3e+004 0 Persistence Time: 3.37e+003 hr
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