ChemSpider 2D Image | Ethyl 3,3,3-trifluoro-N-(4-fluorobenzyl)-2-[(3-pyridinylcarbonyl)amino]alaninate | C18H17F4N3O3

Ethyl 3,3,3-trifluoro-N-(4-fluorobenzyl)-2-[(3-pyridinylcarbonyl)amino]alaninate

  • Molecular FormulaC18H17F4N3O3
  • Average mass399.340 Da
  • Monoisotopic mass399.120605 Da
  • ChemSpider ID2710405

More details:

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

3,3,3-Trifluoro-N-(4-fluorobenzyl)-2-[(3-pyridinylcarbonyl)amino]alaninate d'éthyle [French] [ACD/IUPAC Name]
Alanine, 3,3,3-trifluoro-N-[(4-fluorophenyl)methyl]-2-[(3-pyridinylcarbonyl)amino]-, ethyl ester [ACD/Index Name]
Ethyl 3,3,3-trifluoro-N-(4-fluorobenzyl)-2-[(3-pyridinylcarbonyl)amino]alaninate [ACD/IUPAC Name]
Ethyl-3,3,3-trifluor-N-(4-fluorbenzyl)-2-[(3-pyridinylcarbonyl)amino]alaninat [German] [ACD/IUPAC Name]
ethyl 3,3,3-trifluoro-2-{[(4-fluorophenyl)methyl]amino}-2-(3-pyridylcarbonylamino)propanoate

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

EU-0052076 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 537.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.4±3.0 kJ/mol
Flash Point: 278.6±30.1 °C
Index of Refraction: 1.523
Molar Refractivity: 91.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.78
ACD/LogD (pH 5.5): 4.00
ACD/BCF (pH 5.5): 647.96
ACD/KOC (pH 5.5): 3578.80
ACD/LogD (pH 7.4): 4.00
ACD/BCF (pH 7.4): 646.74
ACD/KOC (pH 7.4): 3572.11
Polar Surface Area: 80 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 42.6±3.0 dyne/cm
Molar Volume: 299.2±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) =  2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-009  (Modified Grain method)
    Subcooled liquid VP: 9.3E-008 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):  24.96
       log Kow used: 2.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4921.9 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 :   2.82E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.589E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (KowWin est)
  Log Kaw used:  -11.938  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.388
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5733
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0809  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3161  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1912
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0998
 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):  1.24E-005 Pa (9.3E-008 mm Hg)
  Log Koa (Koawin est  ): 14.388
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.242 
       Octanol/air (Koa) model:  60 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.897 
       Mackay model           :  0.951 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.6608 E-12 cm3/molecule-sec
      Half-Life =     0.783 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.396 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.924 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.709E+004
      Log Koc:  4.757 

 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 = 1.187 (BCF = 15.38)
       log Kow used: 2.45 (estimated)

 Volatilization from Water:
    Henry LC:  2.82E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.149E+010  hours   (1.729E+009 days)
    Half-Life from Model Lake : 4.526E+011  hours   (1.886E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.96  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.86  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       1.17e-006       18.8         1000       
   Water     13.1            4.32e+003    1000       
   Soil      86.8            8.64e+003    1000       
   Sediment  0.107           3.89e+004    0          
     Persistence Time: 4.51e+003 hr

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