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2-(2,5-Dioxo-1-pyrrolidinyl)-4-[(E)-2-nitrovinyl]benzoate
c1cc(c(cc1/C=C/[N+](=O)[O-])N2C(=O)CCC2=O)C(=O)[O-]
InChI=1S/C13H10N2O6/c16-11-3-4-12(17)15(11)10-7-8(5-6-14(20)21)1-2-9(10)13(18)19/h1-2,5-7H,3-4H2,(H,18,19)/p-1/b6-5+
BWXBJLYFXSISDV-AATRIKPKSA-M
CSID:4943001, http://www.chemspider.com/Chemical-Structure.4943001.html (accessed 06:14, Apr 25, 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) = -0.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 550.49 (Adapted Stein & Brown method) Melting Pt (deg C): 236.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.46E-012 (Modified Grain method) Subcooled liquid VP: 1.42E-009 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): 1056 log Kow used: -0.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3450.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.69E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.698E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.68 (KowWin est) Log Kaw used: -13.161 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.481 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7862 Biowin2 (Non-Linear Model) : 0.7875 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6457 (weeks-months) Biowin4 (Primary Survey Model) : 3.4367 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3022 Biowin6 (MITI Non-Linear Model): 0.0746 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4283 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): 1.89E-007 Pa (1.42E-009 mm Hg) Log Koa (Koawin est ): 12.481 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 15.8 Octanol/air (Koa) model: 0.743 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.983 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.7492 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 21.2692 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 6.499 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 6.035 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.105000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.210000 E-17 cm3/molecule-sec [Trans-] Half-Life = 10.914 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 5.457 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 12.69 Log Koc: 1.103 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.68 (estimated) Volatilization from Water: Henry LC: 1.69E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.902E+011 hours (2.459E+010 days) Half-Life from Model Lake : 6.439E+012 hours (2.683E+011 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 2.33e-005 12.4 1000 Water 46.3 900 1000 Soil 53.6 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 974 hr
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