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Ethyl 4-[1-methyl-4-(3-nitrophenyl)-2,5-dioxo-1,2,3,4,5,7-hexahydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl]benzoate
CCOC(=O)c1ccc(cc1)N2CC3=C(C2=O)C(NC(=O)N3C)c4cccc(c4)[N+](=O)[O-]
InChI=1S/C22H20N4O6/c1-3-32-21(28)13-7-9-15(10-8-13)25-12-17-18(20(25)27)19(23-22(29)24(17)2)14-5-4-6-16(11-14)26(30)31/h4-11,19H,3,12H2,1-2H3,(H,23,29)
XGCRLIAJSHQLIA-UHFFFAOYSA-N
CSID:4153830, http://www.chemspider.com/Chemical-Structure.4153830.html (accessed 01:16, May 10, 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) = 1.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 652.16 (Adapted Stein & Brown method) Melting Pt (deg C): 283.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.29E-015 (Modified Grain method) Subcooled liquid VP: 3.14E-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): 30.33 log Kow used: 1.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 100.24 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.122E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6191 Biowin2 (Non-Linear Model) : 0.7453 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1511 (months ) Biowin4 (Primary Survey Model) : 3.5441 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1775 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7575 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): 4.19E-010 Pa (3.14E-012 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.17E+003 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 42.1421 E-12 cm3/molecule-sec Half-Life = 0.254 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.046 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 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 : 6562 Log Koc: 3.817 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.327E-001 L/mol-sec Kb Half-Life at pH 8: 60.434 days Kb Half-Life at pH 7: 1.655 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.550 (BCF = 3.551) log Kow used: 1.62 (estimated) Volatilization from Water: Henry LC: 8.12E-017 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.506E+013 hours (6.274E+011 days) Half-Life from Model Lake : 1.643E+014 hours (6.845E+012 days) Removal In Wastewater Treatment: Total removal: 2.01 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.92 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 0.000407 2.31 1000 Water 31.9 1.44e+003 1000 Soil 68 2.88e+003 1000 Sediment 0.0884 1.3e+004 0 Persistence Time: 1.57e+003 hr
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