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4-Acetamido-2-nitrobenzoic acid
CC(=O)Nc1ccc(c(c1)[N+](=O)[O-])C(=O)O
InChI=1S/C9H8N2O5/c1-5(12)10-6-2-3-7(9(13)14)8(4-6)11(15)16/h2-4H,1H3,(H,10,12)(H,13,14)
DQKOLPCSICJNQJ-UHFFFAOYSA-N
CSID:65914, http://www.chemspider.com/Chemical-Structure.65914.html (accessed 13:34, Mar 16, 2025)
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) = 1.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 444.05 (Adapted Stein & Brown method) Melting Pt (deg C): 186.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.42E-008 (Modified Grain method) Subcooled liquid VP: 6.9E-007 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): 1323 log Kow used: 1.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16029 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.90E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.166E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.17 (KowWin est) Log Kaw used: -13.698 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.868 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7228 Biowin2 (Non-Linear Model) : 0.9191 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5678 (weeks-months) Biowin4 (Primary Survey Model) : 3.6291 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3863 Biowin6 (MITI Non-Linear Model): 0.0667 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0461 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): 9.2E-005 Pa (6.9E-007 mm Hg) Log Koa (Koawin est ): 14.868 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0326 Octanol/air (Koa) model: 181 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.541 Mackay model : 0.723 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.0237 E-12 cm3/molecule-sec Half-Life = 10.448 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.632 (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: 1.17 (estimated) Volatilization from Water: Henry LC: 4.9E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.789E+012 hours (7.454E+010 days) Half-Life from Model Lake : 1.952E+013 hours (8.132E+011 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 1.6e-008 251 1000 Water 38.5 900 1000 Soil 61.4 1.8e+003 1000 Sediment 0.0848 8.1e+003 0 Persistence Time: 1.09e+003 hr
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