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4-[(4-Methoxy-2-nitrophenyl)amino]-4-oxo-2-butenoate
[O-]C(=O)C=CC(=O)Nc1ccc(OC)cc1[N+]([O-])=O
InChI=1S/C11H10N2O6/c1-19-7-2-3-8(9(6-7)13(17)18)12-10(14)4-5-11(15)16/h2-6H,1H3,(H,12,14)(H,15,16)/p-1
ZKDLZLOZDAKBIO-UHFFFAOYSA-M
CSID:5425389, http://www.chemspider.com/Chemical-Structure.5425389.html (accessed 08:18, May 13, 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) = 1.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 482.89 (Adapted Stein & Brown method) Melting Pt (deg C): 204.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.32E-010 (Modified Grain method) Subcooled liquid VP: 7.41E-008 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): 272.6 log Kow used: 1.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3161.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.78E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.198E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.71 (KowWin est) Log Kaw used: -14.497 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.207 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7305 Biowin2 (Non-Linear Model) : 0.9091 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6936 (weeks-months) Biowin4 (Primary Survey Model) : 4.0234 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2730 Biowin6 (MITI Non-Linear Model): 0.0222 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0940 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): 9.88E-006 Pa (7.41E-008 mm Hg) Log Koa (Koawin est ): 16.207 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.304 Octanol/air (Koa) model: 3.95E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.916 Mackay model : 0.96 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.8703 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 13.8013 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 9.973 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 9.300 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.087500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec [Trans-] Half-Life = 13.097 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 6.549 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.938 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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: 1.71 (estimated) Volatilization from Water: Henry LC: 7.78E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.228E+013 hours (5.116E+011 days) Half-Life from Model Lake : 1.339E+014 hours (5.581E+012 days) Removal In Wastewater Treatment: Total removal: 2.05 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.96 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 1.43e-008 18.8 1000 Water 28.7 900 1000 Soil 71.2 1.8e+003 1000 Sediment 0.0835 8.1e+003 0 Persistence Time: 1.28e+003 hr
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