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- Double-bond stereo
2-Ethoxy-5-[(E)-{1-[4-(methoxycarbonyl)phenyl]-2,4,6-trioxotetrahydro-5(2H)-pyrimidinylidene}methyl]benzoic acid
CCOc1ccc(cc1C(=O)O)/C=C/2\C(=O)NC(=O)N(C2=O)c3ccc(cc3)C(=O)OC
InChI=1S/C22H18N2O8/c1-3-32-17-9-4-12(10-15(17)20(27)28)11-16-18(25)23-22(30)24(19(16)26)14-7-5-13(6-8-14)21(29)31-2/h4-11H,3H2,1-2H3,(H,27,28)(H,23,25,30)/b16-11+
LRVNIEAWGYDPTI-LFIBNONCSA-N
CSID:4801074, http://www.chemspider.com/Chemical-Structure.4801074.html (accessed 14:41, 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) = 1.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 786.80 (Adapted Stein & Brown method) Melting Pt (deg C): 346.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.61E-019 (Modified Grain method) Subcooled liquid VP: 7.5E-016 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): 56.83 log Kow used: 1.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.8761 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Imides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.05E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.634E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.75 (KowWin est) Log Kaw used: -20.432 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.182 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0218 Biowin2 (Non-Linear Model) : 0.9961 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4003 (weeks-months) Biowin4 (Primary Survey Model) : 3.5291 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4378 Biowin6 (MITI Non-Linear Model): 0.0705 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5768 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): 1E-013 Pa (7.5E-016 mm Hg) Log Koa (Koawin est ): 22.182 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3E+007 Octanol/air (Koa) model: 3.73E+009 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 = 30.0312 E-12 cm3/molecule-sec Half-Life = 0.356 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.274 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 : 51.62 Log Koc: 1.713 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.405E-001 L/mol-sec Kb Half-Life at pH 8: 57.080 days Kb Half-Life at pH 7: 1.563 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 1.75 (estimated) Volatilization from Water: Henry LC: 9.05E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.355E+019 hours (5.644E+017 days) Half-Life from Model Lake : 1.478E+020 hours (6.157E+018 days) Removal In Wastewater Treatment: Total removal: 2.07 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.98 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 3.51e-006 5.17 1000 Water 27.9 900 1000 Soil 72 1.8e+003 1000 Sediment 0.0838 8.1e+003 0 Persistence Time: 1.3e+003 hr
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