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3-(2-Nitrophenyl)-2-oxopropanoic acid
c1ccc(c(c1)CC(=O)C(=O)O)[N+](=O)[O-]
InChI=1S/C9H7NO5/c11-8(9(12)13)5-6-3-1-2-4-7(6)10(14)15/h1-4H,5H2,(H,12,13)
CGCWRLDEYHZQCW-UHFFFAOYSA-N
CSID:71891, http://www.chemspider.com/Chemical-Structure.71891.html (accessed 05:31, Jun 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) = 0.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 370.49 (Adapted Stein & Brown method) Melting Pt (deg C): 144.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.65E-006 (Modified Grain method) Subcooled liquid VP: 4.29E-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): 2.279e+004 log Kow used: 0.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6578.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.95E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.200E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.28 (KowWin est) Log Kaw used: -10.546 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.826 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4703 Biowin2 (Non-Linear Model) : 0.2227 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8571 (weeks ) Biowin4 (Primary Survey Model) : 3.7546 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0606 Biowin6 (MITI Non-Linear Model): 0.0118 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3053 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): 0.00572 Pa (4.29E-005 mm Hg) Log Koa (Koawin est ): 10.826 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000524 Octanol/air (Koa) model: 0.0164 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0186 Mackay model : 0.0403 Octanol/air (Koa) model: 0.568 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.8260 E-12 cm3/molecule-sec Half-Life = 5.857 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 70.290 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0294 (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: 0.28 (estimated) Volatilization from Water: Henry LC: 6.95E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.218E+009 hours (5.076E+007 days) Half-Life from Model Lake : 1.329E+010 hours (5.538E+008 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 1.66e-005 141 1000 Water 38 360 1000 Soil 61.9 720 1000 Sediment 0.0708 3.24e+003 0 Persistence Time: 586 hr
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