Try beta.chemspider
4-Oxo-4-{[3-(trifluoromethyl)phenyl]amino}butanoic acid
c1cc(cc(c1)NC(=O)CCC(=O)O)C(F)(F)F
InChI=1S/C11H10F3NO3/c12-11(13,14)7-2-1-3-8(6-7)15-9(16)4-5-10(17)18/h1-3,6H,4-5H2,(H,15,16)(H,17,18)
RDBAUUCITWNACL-UHFFFAOYSA-N
CSID:270755, http://www.chemspider.com/Chemical-Structure.270755.html (accessed 07:36, Apr 23, 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) = 1.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 403.39 (Adapted Stein & Brown method) Melting Pt (deg C): 167.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.33E-007 (Modified Grain method) Subcooled liquid VP: 6.87E-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): 585.2 log Kow used: 1.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 718.13 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 : 5.30E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.368E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.81 (KowWin est) Log Kaw used: -10.664 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.474 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3856 Biowin2 (Non-Linear Model) : 0.0458 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4194 (weeks-months) Biowin4 (Primary Survey Model) : 3.7875 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4267 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1252 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): 0.000916 Pa (6.87E-006 mm Hg) Log Koa (Koawin est ): 12.474 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00328 Octanol/air (Koa) model: 0.731 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.106 Mackay model : 0.208 Octanol/air (Koa) model: 0.983 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.9925 E-12 cm3/molecule-sec Half-Life = 1.785 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.419 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.157 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 49.01 Log Koc: 1.690 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: 1.81 (estimated) Volatilization from Water: Henry LC: 5.3E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.785E+009 hours (7.439E+007 days) Half-Life from Model Lake : 1.948E+010 hours (8.115E+008 days) Removal In Wastewater Treatment: Total removal: 2.10 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.01 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 6.28e-006 42.8 1000 Water 26.7 900 1000 Soil 73.2 1.8e+003 1000 Sediment 0.0845 8.1e+003 0 Persistence Time: 1.33e+003 hr
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