2-{[2-(Trifluoromethyl)-4-pyridinyl]amino}benzoic acid
c1ccc(c(c1)C(=O)O)Nc2ccnc(c2)C(F)(F)F
InChI=1S/C13H9F3N2O2/c14-13(15,16)11-7-8(5-6-17-11)18-10-4-2-1-3-9(10)12(19)20/h1-7H,(H,17,18)(H,19,20)
HBIPTBWKXDEDEJ-UHFFFAOYSA-N
CSID:1225873, http://www.chemspider.com/Chemical-Structure.1225873.html (accessed 16:08, Apr 1, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 383.63 (Adapted Stein & Brown method) Melting Pt (deg C): 154.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.92E-007 (Modified Grain method) Subcooled liquid VP: 2.07E-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): 6.481 log Kow used: 3.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 30.683 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 : 2.40E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.684E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.96 (KowWin est) Log Kaw used: -11.008 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.968 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1187 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8013 (months ) Biowin4 (Primary Survey Model) : 3.0468 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1680 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7969 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): 0.00276 Pa (2.07E-005 mm Hg) Log Koa (Koawin est ): 14.968 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00109 Octanol/air (Koa) model: 228 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0378 Mackay model : 0.08 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 58.9934 E-12 cm3/molecule-sec Half-Life = 0.181 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.176 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0589 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1204 Log Koc: 3.081 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: 3.96 (estimated) Volatilization from Water: Henry LC: 2.4E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.098E+009 hours (1.708E+008 days) Half-Life from Model Lake : 4.471E+010 hours (1.863E+009 days) Removal In Wastewater Treatment: Total removal: 28.27 percent Total biodegradation: 0.31 percent Total sludge adsorption: 27.96 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 1.18e-006 4.35 1000 Water 8.54 1.44e+003 1000 Soil 89.1 2.88e+003 1000 Sediment 2.32 1.3e+004 0 Persistence Time: 2.92e+003 hr
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