Try beta.chemspider
N-(Trifluoroacetyl)phenylalanine
c1ccc(cc1)CC(C(=O)O)NC(=O)C(F)(F)F
InChI=1S/C11H10F3NO3/c12-11(13,14)10(18)15-8(9(16)17)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,15,18)(H,16,17)
WVHMOENDFIKQBZ-UHFFFAOYSA-N
CSID:90103, http://www.chemspider.com/Chemical-Structure.90103.html (accessed 09:40, May 13, 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) = 2.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 396.40 (Adapted Stein & Brown method) Melting Pt (deg C): 160.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.16E-007 (Modified Grain method) Subcooled liquid VP: 1.02E-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): 295.8 log Kow used: 2.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8503.7 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 : 3.08E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.833E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.16 (KowWin est) Log Kaw used: -9.900 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.060 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5684 Biowin2 (Non-Linear Model) : 0.3409 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3665 (weeks-months) Biowin4 (Primary Survey Model) : 3.7238 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2297 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0916 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): 0.00136 Pa (1.02E-005 mm Hg) Log Koa (Koawin est ): 12.060 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00221 Octanol/air (Koa) model: 0.282 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0738 Mackay model : 0.15 Octanol/air (Koa) model: 0.958 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.8515 E-12 cm3/molecule-sec Half-Life = 0.772 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.266 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.112 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 224.9 Log Koc: 2.352 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: 2.15 (estimated) Volatilization from Water: Henry LC: 3.08E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.072E+008 hours (1.28E+007 days) Half-Life from Model Lake : 3.351E+009 hours (1.396E+008 days) Removal In Wastewater Treatment: Total removal: 2.42 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.32 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 3.08e-005 18.5 1000 Water 20.3 900 1000 Soil 79.6 1.8e+003 1000 Sediment 0.0963 8.1e+003 0 Persistence Time: 1.5e+003 hr
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