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Ethyl 2-(benzoylamino)-N-benzyl-3,3,3-trifluoroalaninate
CCOC(=O)C(C(F)(F)F)(NCc1ccccc1)NC(=O)c2ccccc2
InChI=1S/C19H19F3N2O3/c1-2-27-17(26)18(19(20,21)22,23-13-14-9-5-3-6-10-14)24-16(25)15-11-7-4-8-12-15/h3-12,23H,2,13H2,1H3,(H,24,25)
LQAQMULZKGRQLW-UHFFFAOYSA-N
CSID:344879, http://www.chemspider.com/Chemical-Structure.344879.html (accessed 14:10, May 11, 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) = 3.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 476.20 (Adapted Stein & Brown method) Melting Pt (deg C): 201.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.49E-009 (Modified Grain method) Subcooled liquid VP: 1.09E-007 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): 4.681 log Kow used: 3.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 29.568 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.85E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.593E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.44 (KowWin est) Log Kaw used: -9.121 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.561 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6565 Biowin2 (Non-Linear Model) : 0.8447 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7880 (months ) Biowin4 (Primary Survey Model) : 3.3586 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2803 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2957 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): 1.45E-005 Pa (1.09E-007 mm Hg) Log Koa (Koawin est ): 12.561 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.206 Octanol/air (Koa) model: 0.893 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.882 Mackay model : 0.943 Octanol/air (Koa) model: 0.986 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.9704 E-12 cm3/molecule-sec Half-Life = 0.630 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.563 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.912 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.525E+004 Log Koc: 4.547 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.843E-003 L/mol-sec Kb Half-Life at pH 8: 3.759 years Kb Half-Life at pH 7: 37.592 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.948 (BCF = 88.69) log Kow used: 3.44 (estimated) Volatilization from Water: Henry LC: 1.85E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.172E+007 hours (2.572E+006 days) Half-Life from Model Lake : 6.733E+008 hours (2.806E+007 days) Removal In Wastewater Treatment: Total removal: 11.74 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.56 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 0.00106 15.1 1000 Water 9.33 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.69 1.3e+004 0 Persistence Time: 2.81e+003 hr
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