ChemSpider 2D Image | Methyl 3,3,3-trifluoro-2-[(4-methyl-2-pyridinyl)amino]-N-(phenylacetyl)alaninate | C18H18F3N3O3

Methyl 3,3,3-trifluoro-2-[(4-methyl-2-pyridinyl)amino]-N-(phenylacetyl)alaninate

  • Molecular FormulaC18H18F3N3O3
  • Average mass381.349 Da
  • Monoisotopic mass381.130035 Da
  • ChemSpider ID2708289

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

3,3,3-Trifluoro-2-[(4-méthyl-2-pyridinyl)amino]-N-(2-phénylacétyl)alaninate de méthyle [French] [ACD/IUPAC Name]
Alanine, 3,3,3-trifluoro-2-[(4-methyl-2-pyridinyl)amino]-N-(2-phenylacetyl)-, methyl ester [ACD/Index Name]
Methyl 3,3,3-trifluoro-2-[(4-methyl-2-pyridinyl)amino]-N-(phenylacetyl)alaninate [ACD/IUPAC Name]
Methyl-3,3,3-trifluor-2-[(4-methyl-2-pyridinyl)amino]-N-(phenylacetyl)alaninat [German] [ACD/IUPAC Name]
488812-53-9 [RN]
AC1MRE07
AGN-PC-0K8JKK
AKOS022128458
MCULE-6755507832
methyl (2S)-3,3,3-trifluoro-2-[(4-methylpyridin-2-yl)amino]-2-[(2-phenylacetyl)amino]propanoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-389/15455051 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 545.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.4±3.0 kJ/mol
    Flash Point: 283.6±30.1 °C
    Index of Refraction: 1.555
    Molar Refractivity: 92.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.43
    ACD/LogD (pH 5.5): 3.53
    ACD/BCF (pH 5.5): 280.28
    ACD/KOC (pH 5.5): 1945.26
    ACD/LogD (pH 7.4): 3.54
    ACD/BCF (pH 7.4): 290.82
    ACD/KOC (pH 7.4): 2018.39
    Polar Surface Area: 80 Å2
    Polarizability: 36.6±0.5 10-24cm3
    Surface Tension: 45.2±3.0 dyne/cm
    Molar Volume: 287.5±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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-009  (Modified Grain method)
    Subcooled liquid VP: 7.97E-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):  5.559
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2730.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.207E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -11.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.322
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0951
   Biowin2 (Non-Linear Model)     :   0.0261
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2405  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0448  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0285
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6493
 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):  1.06E-005 Pa (7.97E-008 mm Hg)
  Log Koa (Koawin est  ): 15.322
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.282 
       Octanol/air (Koa) model:  515 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.911 
       Mackay model           :  0.958 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.0311 E-12 cm3/molecule-sec
      Half-Life =     0.396 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.748 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.934 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.651E+004
      Log Koc:  4.218 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.186E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.551  years  
  Kb Half-Life at pH 7:      35.505  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.875 (BCF = 75.01)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  2.55E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.484E+010  hours   (1.868E+009 days)
    Half-Life from Model Lake : 4.891E+011  hours   (2.038E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               9.87  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.72  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       7.6e-007        9.5          1000       
   Water     5.25            4.32e+003    1000       
   Soil      94.4            8.64e+003    1000       
   Sediment  0.366           3.89e+004    0          
     Persistence Time: 7.31e+003 hr

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