3-(3-Thienyl)-3-[(trifluoroacetyl)amino]propanoic acid
c1cscc1C(CC(=O)O)NC(=O)C(F)(F)F CopyCopied
InChI=1S/C9H8F3NO3S/c10-9(11,12)8(16)13-6(3-7(14)15)5-1-2-17-4-5/h1-2,4,6H,3H2,(H,13,16)(H,14,15) CopyCopied
HKQLVSLFWTUGNB-UHFFFAOYSA-N CopyCopied
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 402.12 (Adapted Stein & Brown method) Melting Pt (deg C): 166.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.55E-007 (Modified Grain method) Subcooled liquid VP: 7.38E-006 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): 888.7 log Kow used: 1.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21724 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.38E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.009E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.56 (KowWin est) Log Kaw used: -11.465 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.025 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3827 Biowin2 (Non-Linear Model) : 0.0422 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4061 (weeks-months) Biowin4 (Primary Survey Model) : 3.7788 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3414 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2278 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): 0.000984 Pa (7.38E-006 mm Hg) Log Koa (Koawin est ): 13.025 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00305 Octanol/air (Koa) model: 2.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0992 Mackay model : 0.196 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.7746 E-12 cm3/molecule-sec Half-Life = 0.317 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.800 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.148 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 121.9 Log Koc: 2.086 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: 1.56 (estimated) Volatilization from Water: Henry LC: 8.38E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.142E+010 hours (4.759E+008 days) Half-Life from Model Lake : 1.246E+011 hours (5.191E+009 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 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 1.07e-006 7.6 1000 Water 31.7 900 1000 Soil 68.2 1.8e+003 1000 Sediment 0.083 8.1e+003 0 Persistence Time: 1.21e+003 hr
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