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3-(Ethoxycarbonyl)-5-nitrobenzoic acid
CCOC(=O)c1cc(cc(c1)[N+](=O)[O-])C(=O)O
InChI=1S/C10H9NO6/c1-2-17-10(14)7-3-6(9(12)13)4-8(5-7)11(15)16/h3-5H,2H2,1H3,(H,12,13)
HOYHBDFTELAGGG-UHFFFAOYSA-N
CSID:81125, http://www.chemspider.com/Chemical-Structure.81125.html (accessed 23:23, Apr 24, 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) = 2.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 385.60 (Adapted Stein & Brown method) Melting Pt (deg C): 154.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.8E-007 (Modified Grain method) Subcooled liquid VP: 1.86E-005 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): 208.8 log Kow used: 2.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 510.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.66E-012 atm-m3/mole Group Method: 1.73E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.326E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.02 (KowWin est) Log Kaw used: -9.825 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.845 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6797 Biowin2 (Non-Linear Model) : 0.9735 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7291 (weeks-months) Biowin4 (Primary Survey Model) : 3.6310 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6082 Biowin6 (MITI Non-Linear Model): 0.2531 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7196 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): 0.00248 Pa (1.86E-005 mm Hg) Log Koa (Koawin est ): 11.845 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00121 Octanol/air (Koa) model: 0.172 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0419 Mackay model : 0.0882 Octanol/air (Koa) model: 0.932 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.1922 E-12 cm3/molecule-sec Half-Life = 4.879 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 58.550 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.065 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 14.44 Log Koc: 1.160 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.345E+000 L/mol-sec Kb Half-Life at pH 8: 1.092 days Kb Half-Life at pH 7: 10.921 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 2.02 (estimated) Volatilization from Water: Henry LC: 1.73E-012 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5.234E+008 hours (2.181E+007 days) Half-Life from Model Lake : 5.71E+009 hours (2.379E+008 days) Removal In Wastewater Treatment: Total removal: 2.26 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.17 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 1.74e-005 117 1000 Water 22.7 900 1000 Soil 77.2 1.8e+003 1000 Sediment 0.0896 8.1e+003 0 Persistence Time: 1.43e+003 hr
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