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Cyclohexyl 4-(4-methoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CC1=C(C(NC(=O)N1)c2ccc(cc2)OC)C(=O)OC3CCCCC3
InChI=1S/C19H24N2O4/c1-12-16(18(22)25-15-6-4-3-5-7-15)17(21-19(23)20-12)13-8-10-14(24-2)11-9-13/h8-11,15,17H,3-7H2,1-2H3,(H2,20,21,23)
NJVQKNPFNWMNGL-UHFFFAOYSA-N
CSID:540055, http://www.chemspider.com/Chemical-Structure.540055.html (accessed 18:22, 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) = 3.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 488.55 (Adapted Stein & Brown method) Melting Pt (deg C): 207.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.25E-010 (Modified Grain method) Subcooled liquid VP: 5.34E-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): 4.924 log Kow used: 3.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 52.848 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.27E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.752E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.67 (KowWin est) Log Kaw used: -11.874 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.544 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8897 Biowin2 (Non-Linear Model) : 0.9884 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5202 (weeks-months) Biowin4 (Primary Survey Model) : 3.6569 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3615 Biowin6 (MITI Non-Linear Model): 0.1402 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1176 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): 7.12E-006 Pa (5.34E-008 mm Hg) Log Koa (Koawin est ): 15.544 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.421 Octanol/air (Koa) model: 859 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.938 Mackay model : 0.971 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 71.6582 E-12 cm3/molecule-sec Half-Life = 0.149 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.791 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Fraction sorbed to airborne particulates (phi): 0.955 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4138 Log Koc: 3.617 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 = 2.125 (BCF = 133.4) log Kow used: 3.67 (estimated) Volatilization from Water: Henry LC: 3.27E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.323E+010 hours (1.384E+009 days) Half-Life from Model Lake : 3.625E+011 hours (1.51E+010 days) Removal In Wastewater Treatment: Total removal: 17.51 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.29 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 5.7e-006 1.29 1000 Water 11.4 900 1000 Soil 87.4 1.8e+003 1000 Sediment 1.23 8.1e+003 0 Persistence Time: 1.86e+003 hr
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