5-Nitro-2-[(3-phenylpropyl)amino]benzoic acid
c1ccc(cc1)CCCNc2ccc(cc2C(=O)O)[N+](=O)[O-]
InChI=1S/C16H16N2O4/c19-16(20)14-11-13(18(21)22)8-9-15(14)17-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11,17H,4,7,10H2,(H,19,20)
WBSMIPAMAXNXFS-UHFFFAOYSA-N
CSID:4390, http://www.chemspider.com/Chemical-Structure.4390.html (accessed 08:34, Sep 22, 2023)
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) = 5.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 465.27 (Adapted Stein & Brown method) Melting Pt (deg C): 196.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.22E-009 (Modified Grain method) Subcooled liquid VP: 2.05E-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): 0.2013 log Kow used: 5.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.059293 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 : 4.72E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.321E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.60 (KowWin est) Log Kaw used: -11.715 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.315 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4254 Biowin2 (Non-Linear Model) : 0.2947 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2660 (weeks-months) Biowin4 (Primary Survey Model) : 3.1418 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0407 Biowin6 (MITI Non-Linear Model): 0.0036 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0053 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): 2.73E-005 Pa (2.05E-007 mm Hg) Log Koa (Koawin est ): 17.315 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.11 Octanol/air (Koa) model: 5.07E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.799 Mackay model : 0.898 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.5850 E-12 cm3/molecule-sec Half-Life = 0.520 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.235 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.848 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 917.1 Log Koc: 2.962 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 = 0.750 (BCF = 5.623) log Kow used: 5.60 (estimated) Volatilization from Water: Henry LC: 4.72E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.15E+010 hours (8.957E+008 days) Half-Life from Model Lake : 2.345E+011 hours (9.771E+009 days) Removal In Wastewater Treatment: Total removal: 89.42 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.67 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 1.48e-006 12.5 1000 Water 4.93 900 1000 Soil 57.1 1.8e+003 1000 Sediment 38 8.1e+003 0 Persistence Time: 2.88e+003 hr
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