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2-Methoxyethyl 4-(3-mesityl-1-phenyl-1H-pyrazol-4-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
Cc1cc(c(c(c1)C)c2c(cn(n2)c3ccccc3)C4C(=C(NC(=O)N4)C)C(=O)OCCOC)C
InChI=1S/C27H30N4O4/c1-16-13-17(2)22(18(3)14-16)25-21(15-31(30-25)20-9-7-6-8-10-20)24-23(19(4)28-27(33)29-24)26(32)35-12-11-34-5/h6-10,13-15,24H,11-12H2,1-5H3,(H2,28,29,33)
BLBFKSUCPQZHIQ-UHFFFAOYSA-N
CSID:3395314, http://www.chemspider.com/Chemical-Structure.3395314.html (accessed 00:01, May 18, 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) = 4.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 657.34 (Adapted Stein & Brown method) Melting Pt (deg C): 286.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.92E-015 (Modified Grain method) Subcooled liquid VP: 2.29E-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): 0.2305 log Kow used: 4.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2402 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.21E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.910E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.28 (KowWin est) Log Kaw used: -19.306 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.586 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6405 Biowin2 (Non-Linear Model) : 0.6107 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0794 (months ) Biowin4 (Primary Survey Model) : 3.1816 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0745 Biowin6 (MITI Non-Linear Model): 0.0030 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9840 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): 3.05E-010 Pa (2.29E-012 mm Hg) Log Koa (Koawin est ): 23.586 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.83E+003 Octanol/air (Koa) model: 9.46E+010 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 = 132.4600 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.969 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.449E+004 Log Koc: 4.538 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.257E-003 L/mol-sec Kb Half-Life at pH 8: 5.159 years Kb Half-Life at pH 7: 51.593 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.595 (BCF = 393.9) log Kow used: 4.28 (estimated) Volatilization from Water: Henry LC: 1.21E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.054E+018 hours (4.392E+016 days) Half-Life from Model Lake : 1.15E+019 hours (4.791E+017 days) Removal In Wastewater Treatment: Total removal: 44.19 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.76 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 4.43e-009 0.988 1000 Water 8.09 1.44e+003 1000 Soil 87.1 2.88e+003 1000 Sediment 4.77 1.3e+004 0 Persistence Time: 3e+003 hr
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