Try beta.chemspider
2-[(Trifluoroacetyl)amino]benzoic acid
c1ccc(c(c1)C(=O)O)NC(=O)C(F)(F)F
InChI=1S/C9H6F3NO3/c10-9(11,12)8(16)13-6-4-2-1-3-5(6)7(14)15/h1-4H,(H,13,16)(H,14,15)
LAZKSSYOKYWMRN-UHFFFAOYSA-N
CSID:225357, http://www.chemspider.com/Chemical-Structure.225357.html (accessed 18:48, 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) = 3.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 380.19 (Adapted Stein & Brown method) Melting Pt (deg C): 153.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.22E-006 (Modified Grain method) Subcooled liquid VP: 2.51E-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): 73.52 log Kow used: 3.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2589.3 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 : 9.78E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.091E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.04 (KowWin est) Log Kaw used: -10.398 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.438 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5031 Biowin2 (Non-Linear Model) : 0.2978 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2046 (months ) Biowin4 (Primary Survey Model) : 3.4501 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6071 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1521 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): 0.00335 Pa (2.51E-005 mm Hg) Log Koa (Koawin est ): 13.438 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000896 Octanol/air (Koa) model: 6.73 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0314 Mackay model : 0.0669 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.1175 E-12 cm3/molecule-sec Half-Life = 2.090 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.081 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0491 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 15.01 Log Koc: 1.176 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: 3.04 (estimated) Volatilization from Water: Henry LC: 9.78E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.141E+008 hours (3.809E+007 days) Half-Life from Model Lake : 9.972E+009 hours (4.155E+008 days) Removal In Wastewater Treatment: Total removal: 6.04 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.92 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 5.14e-006 50.2 1000 Water 10.5 1.44e+003 1000 Soil 89.2 2.88e+003 1000 Sediment 0.29 1.3e+004 0 Persistence Time: 2.7e+003 hr
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