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Ethyl 6-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]-4-(4-methoxyphenyl)-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CCOC(=O)C1=C(NC(=O)NC1c2ccc(cc2)OC)Cn3c(c(c(n3)C)[N+](=O)[O-])C
InChI=1S/C20H23N5O6/c1-5-31-19(26)16-15(10-24-12(3)18(25(28)29)11(2)23-24)21-20(27)22-17(16)13-6-8-14(30-4)9-7-13/h6-9,17H,5,10H2,1-4H3,(H2,21,22,27)
KFKVQAIGCHCRRP-UHFFFAOYSA-N
CSID:3972681, http://www.chemspider.com/Chemical-Structure.3972681.html (accessed 19:13, May 15, 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) = 2.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 596.15 (Adapted Stein & Brown method) Melting Pt (deg C): 257.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.69E-013 (Modified Grain method) Subcooled liquid VP: 9.3E-011 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): 5.158 log Kow used: 2.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 33.619 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.23E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.947E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.58 (KowWin est) Log Kaw used: -17.299 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.879 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6535 Biowin2 (Non-Linear Model) : 0.8681 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0130 (months ) Biowin4 (Primary Survey Model) : 3.2888 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0084 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2275 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): 1.24E-008 Pa (9.3E-011 mm Hg) Log Koa (Koawin est ): 19.879 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 242 Octanol/air (Koa) model: 1.86E+007 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 = 98.6286 E-12 cm3/molecule-sec Half-Life = 0.108 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.301 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 : 3431 Log Koc: 3.535 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 = 1.284 (BCF = 19.22) log Kow used: 2.58 (estimated) Volatilization from Water: Henry LC: 1.23E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.864E+015 hours (4.11E+014 days) Half-Life from Model Lake : 1.076E+017 hours (4.484E+015 days) Removal In Wastewater Treatment: Total removal: 3.34 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.24 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 1.16e-008 1.14 1000 Water 13.8 1.44e+003 1000 Soil 86.1 2.88e+003 1000 Sediment 0.138 1.3e+004 0 Persistence Time: 2.43e+003 hr
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