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- Double-bond stereo
Methyl 4-{(E)-[1-(3,4-dimethylphenyl)-2,4,6-trioxotetrahydro-5(2H)-pyrimidinylidene]methyl}benzoate
Cc1ccc(cc1C)N2C(=O)/C(=C/c3ccc(cc3)C(=O)OC)/C(=O)NC2=O
InChI=1S/C21H18N2O5/c1-12-4-9-16(10-13(12)2)23-19(25)17(18(24)22-21(23)27)11-14-5-7-15(8-6-14)20(26)28-3/h4-11H,1-3H3,(H,22,24,27)/b17-11+
WZAZEHVLGZXNHP-GZTJUZNOSA-N
CSID:1622215, http://www.chemspider.com/Chemical-Structure.1622215.html (accessed 20:04, Apr 26, 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) = 2.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 692.31 (Adapted Stein & Brown method) Melting Pt (deg C): 302.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.13E-016 (Modified Grain method) Subcooled liquid VP: 2.68E-013 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): 19.38 log Kow used: 2.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.67481 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.97E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.472E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.73 (KowWin est) Log Kaw used: -14.545 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.275 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8509 Biowin2 (Non-Linear Model) : 0.9463 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3535 (weeks-months) Biowin4 (Primary Survey Model) : 3.3937 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0772 Biowin6 (MITI Non-Linear Model): 0.0116 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5567 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): 3.57E-011 Pa (2.68E-013 mm Hg) Log Koa (Koawin est ): 17.275 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.4E+004 Octanol/air (Koa) model: 4.62E+004 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 = 52.4594 E-12 cm3/molecule-sec Half-Life = 0.204 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.447 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 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 : 1178 Log Koc: 3.071 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.404E-002 L/mol-sec Kb Half-Life at pH 8: 182.172 days Kb Half-Life at pH 7: 4.988 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.402 (BCF = 25.26) log Kow used: 2.73 (estimated) Volatilization from Water: Henry LC: 6.97E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.634E+013 hours (6.808E+011 days) Half-Life from Model Lake : 1.783E+014 hours (7.427E+012 days) Removal In Wastewater Treatment: Total removal: 3.95 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.84 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 0.00408 3.56 1000 Water 14.4 900 1000 Soil 85.4 1.8e+003 1000 Sediment 0.184 8.1e+003 0 Persistence Time: 1.69e+003 hr
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