ChemSpider 2D Image | Ethyl 3,3,3-trifluoro-2-(4-fluorophenyl)-2-{[(4-methyl-2-pyridinyl)carbamoyl]amino}propanoate | C18H17F4N3O3

Ethyl 3,3,3-trifluoro-2-(4-fluorophenyl)-2-{[(4-methyl-2-pyridinyl)carbamoyl]amino}propanoate

  • Molecular FormulaC18H17F4N3O3
  • Average mass399.340 Da
  • Monoisotopic mass399.120605 Da
  • ChemSpider ID4332148

More details:

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

3,3,3-Trifluoro-2-(4-fluorophényl)-2-{[(4-méthyl-2-pyridinyl)carbamoyl]amino}propanoate d'éthyle [French] [ACD/IUPAC Name]
Benzeneacetic acid, 4-fluoro-α-[[[(4-methyl-2-pyridinyl)amino]carbonyl]amino]-α-(trifluoromethyl)-, ethyl ester [ACD/Index Name]
Ethyl 3,3,3-trifluoro-2-(4-fluorophenyl)-2-{[(4-methyl-2-pyridinyl)carbamoyl]amino}propanoate [ACD/IUPAC Name]
Ethyl-3,3,3-trifluor-2-(4-fluorphenyl)-2-{[(4-methyl-2-pyridinyl)carbamoyl]amino}propanoat [German] [ACD/IUPAC Name]
3,3,3-Trifluoro-2-(4-fluoro-phenyl)-2-[3-(4-methyl-pyridin-2-yl)-ureido]-propionic acid ethyl ester
354531-00-3 [RN]
ethyl 3,3,3-trifluoro-2-(4-fluorophenyl)-2-(3-(4-methylpyridin-2-yl)ureido)propanoate
ethyl 3,3,3-trifluoro-2-(4-fluorophenyl)-2-[(4-methylpyridin-2-yl)carbamoylamino]propanoate
ethyl 3,3,3-trifluoro-2-(4-fluorophenyl)-2-{[(4-methyl(2-pyridyl))amino]carbonylamino}propanoate
ethyl 3,3,3-trifluoro-2-(4-fluorophenyl)-N-[(4-methylpyridin-2-yl)carbamoyl]alaninate

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 472.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.5±3.0 kJ/mol
    Flash Point: 239.6±28.7 °C
    Index of Refraction: 1.541
    Molar Refractivity: 91.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.08
    ACD/LogD (pH 5.5): 4.07
    ACD/BCF (pH 5.5): 727.78
    ACD/KOC (pH 5.5): 3837.32
    ACD/LogD (pH 7.4): 4.05
    ACD/BCF (pH 7.4): 683.53
    ACD/KOC (pH 7.4): 3604.02
    Polar Surface Area: 80 Å2
    Polarizability: 36.4±0.5 10-24cm3
    Surface Tension: 43.1±3.0 dyne/cm
    Molar Volume: 292.5±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) =  3.91
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  457.26  (Adapted Stein & Brown method)
        Melting Pt (deg C):  192.64  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.64E-009  (Modified Grain method)
        Subcooled liquid VP: 3.24E-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):  1.419
           log Kow used: 3.91 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  32.346 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.97E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.089E-009 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.91  (KowWin est)
      Log Kaw used:  -11.790  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.700
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.8826
       Biowin2 (Non-Linear Model)     :   0.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.0358  (recalcitrant)
       Biowin4 (Primary Survey Model) :   2.9989  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1203
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2214
     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):  4.32E-005 Pa (3.24E-007 mm Hg)
      Log Koa (Koawin est  ): 15.700
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0694 
           Octanol/air (Koa) model:  1.23E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.715 
           Mackay model           :  0.847 
           Octanol/air (Koa) model:  1 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  25.8597 E-12 cm3/molecule-sec
          Half-Life =     0.414 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     4.963 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.781 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2.849E+004
          Log Koc:  4.455 
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  2.680E-004  L/mol-sec
      Kb Half-Life at pH 8:      81.939  years  
      Kb Half-Life at pH 7:     819.392  years  
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 2.310 (BCF = 204.1)
           log Kow used: 3.91 (estimated)
     Volatilization from Water:
        Henry LC:  3.97E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.947E+010  hours   (1.228E+009 days)
        Half-Life from Model Lake : 3.215E+011  hours   (1.34E+010 days)
     Removal In Wastewater Treatment:
        Total removal:              26.13  percent
        Total biodegradation:        0.29  percent
        Total sludge adsorption:    25.84  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       3.04e-007       9.93         1000       
       Water     4.15            4.32e+003    1000       
       Soil      94.5            8.64e+003    1000       
       Sediment  1.4             3.89e+004    0          
         Persistence Time: 8.04e+003 hr

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