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3-{[2-Amino-4-(trifluoromethyl)phenyl]amino}propanoate
FC(F)(F)c1ccc(NCCC([O-])=O)c(c1)N
InChI=1S/C10H11F3N2O2/c11-10(12,13)6-1-2-8(7(14)5-6)15-4-3-9(16)17/h1-2,5,15H,3-4,14H2,(H,16,17)/p-1
OZNJVHOVWWAFJN-UHFFFAOYSA-M
CSID:5355618, http://www.chemspider.com/Chemical-Structure.5355618.html (accessed 16:49, Jun 3, 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) = 1.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 359.82 (Adapted Stein & Brown method) Melting Pt (deg C): 133.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.29E-006 (Modified Grain method) Subcooled liquid VP: 7.71E-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): 3721 log Kow used: 1.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2246.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.27E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.521E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.41 (KowWin est) Log Kaw used: -11.285 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.695 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2858 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2324 (months ) Biowin4 (Primary Survey Model) : 3.3840 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0151 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2329 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): 0.0103 Pa (7.71E-005 mm Hg) Log Koa (Koawin est ): 12.695 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000292 Octanol/air (Koa) model: 1.22 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0104 Mackay model : 0.0228 Octanol/air (Koa) model: 0.99 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.7539 E-12 cm3/molecule-sec Half-Life = 0.276 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.312 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0166 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 131.9 Log Koc: 2.120 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: 1.41 (estimated) Volatilization from Water: Henry LC: 1.27E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.263E+009 hours (3.026E+008 days) Half-Life from Model Lake : 7.923E+010 hours (3.301E+009 days) Removal In Wastewater Treatment: Total removal: 1.95 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.86 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 1.22e-006 6.62 1000 Water 36.5 1.44e+003 1000 Soil 63.4 2.88e+003 1000 Sediment 0.0895 1.3e+004 0 Persistence Time: 1.44e+003 hr
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