ChemSpider 2D Image | ethyl 3,3,3-trifluoro-2-(propionylamino)-2-(3-toluidino)propanoate | C15H19F3N2O3

ethyl 3,3,3-trifluoro-2-(propionylamino)-2-(3-toluidino)propanoate

  • Molecular FormulaC15H19F3N2O3
  • Average mass332.318 Da
  • Monoisotopic mass332.134766 Da
  • ChemSpider ID2095775

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3,3,3-Trifluoro-N-(3-méthylphényl)-2-(propionylamino)alaninate d'éthyle [French] [ACD/IUPAC Name]
Alanine, 3,3,3-trifluoro-2-[(3-methylphenyl)amino]-N-(1-oxopropyl)-, ethyl ester
Alanine, 3,3,3-trifluoro-N-(3-methylphenyl)-2-[(1-oxopropyl)amino]-, ethyl ester [ACD/Index Name]
ethyl 3,3,3-trifluoro-2-(propionylamino)-2-(3-toluidino)propanoate
Ethyl 3,3,3-trifluoro-2-[(3-methylphenyl)amino]-N-propionylalaninate
Ethyl 3,3,3-trifluoro-N-(3-methylphenyl)-2-(propionylamino)alaninate [ACD/IUPAC Name]
Ethyl-3,3,3-trifluor-N-(3-methylphenyl)-2-(propionylamino)alaninat [German] [ACD/IUPAC Name]
355156-64-8 [RN]
AC1MDVJC
AGN-PC-0KACJU
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 451.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.1±3.0 kJ/mol
    Flash Point: 226.9±28.7 °C
    Index of Refraction: 1.504
    Molar Refractivity: 78.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.27
    ACD/LogD (pH 5.5): 3.30
    ACD/BCF (pH 5.5): 188.84
    ACD/KOC (pH 5.5): 1481.93
    ACD/LogD (pH 7.4): 3.30
    ACD/BCF (pH 7.4): 188.83
    ACD/KOC (pH 7.4): 1481.91
    Polar Surface Area: 67 Å2
    Polarizability: 31.3±0.5 10-24cm3
    Surface Tension: 37.3±3.0 dyne/cm
    Molar Volume: 266.6±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-007  (Modified Grain method)
    Subcooled liquid VP: 3.53E-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):  15.68
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  299.23 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.26E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.040E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -7.759  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.929
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0902
   Biowin2 (Non-Linear Model)     :   0.0250
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6159  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1979  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3299
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0326
 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):  0.000471 Pa (3.53E-006 mm Hg)
  Log Koa (Koawin est  ): 10.929
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00637 
       Octanol/air (Koa) model:  0.0208 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.187 
       Mackay model           :  0.338 
       Octanol/air (Koa) model:  0.625 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.3913 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.122 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.262 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1396
      Log Koc:  3.145 

 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 = 1.737 (BCF = 54.59)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  4.26E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.505E+006  hours   (1.044E+005 days)
    Half-Life from Model Lake : 2.733E+007  hours   (1.139E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               7.42  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.29  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       0.00104         2.24         1000       
   Water     6.02            4.32e+003    1000       
   Soil      93.7            8.64e+003    1000       
   Sediment  0.264           3.89e+004    0          
     Persistence Time: 6.74e+003 hr

    Click to predict properties on the Chemicalize site


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