Try beta.chemspider
4-Fluoro-3-(trifluoromethyl)phenylalanine
c1cc(c(cc1CC(C(=O)O)N)C(F)(F)F)F
InChI=1S/C10H9F4NO2/c11-7-2-1-5(4-8(15)9(16)17)3-6(7)10(12,13)14/h1-3,8H,4,15H2,(H,16,17)
JKURDBSSRLCLKP-UHFFFAOYSA-N
CSID:4165948, http://www.chemspider.com/Chemical-Structure.4165948.html (accessed 22:27, Jun 15, 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) = -0.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 393.31 (Adapted Stein & Brown method) Melting Pt (deg C): 279.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.85E-008 (Modified Grain method) Subcooled liquid VP: 1.21E-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): 250.7 log Kow used: -0.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 74.477 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.22E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.439E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.12 (KowWin est) Log Kaw used: -7.302 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.182 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4213 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0384 (months ) Biowin4 (Primary Survey Model) : 3.5847 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1671 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6262 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): 0.00161 Pa (1.21E-005 mm Hg) Log Koa (Koawin est ): 7.182 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00186 Octanol/air (Koa) model: 3.73E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0629 Mackay model : 0.129 Octanol/air (Koa) model: 0.000299 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.9107 E-12 cm3/molecule-sec Half-Life = 0.566 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.787 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0962 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 707.7 Log Koc: 2.850 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: -0.12 (estimated) Volatilization from Water: Henry LC: 1.22E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.606E+005 hours (3.169E+004 days) Half-Life from Model Lake : 8.297E+006 hours (3.457E+005 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.0159 13.6 1000 Water 49.1 1.44e+003 1000 Soil 50.8 2.88e+003 1000 Sediment 0.0961 1.3e+004 0 Persistence Time: 1.16e+003 hr
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