ChemSpider 2D Image | Methyl 2-[(4,6-dimethylpyridin-2-yl)amino]-3,3,3-trifluoro-N-(4-fluorobenzoyl)alaninate | C18H17F4N3O3

Methyl 2-[(4,6-dimethylpyridin-2-yl)amino]-3,3,3-trifluoro-N-(4-fluorobenzoyl)alaninate

  • Molecular FormulaC18H17F4N3O3
  • Average mass399.340 Da
  • Monoisotopic mass399.120605 Da
  • ChemSpider ID2601466

More details:

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

Alanine, 2-[(4,6-dimethyl-2-pyridinyl)amino]-3,3,3-trifluoro-N-(4-fluorobenzoyl)-, methyl ester
Alanine, N-(4,6-dimethyl-2-pyridinyl)-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-, methyl ester [ACD/Index Name]
Methyl 2-[(4,6-dimethylpyridin-2-yl)amino]-3,3,3-trifluoro-N-(4-fluorobenzoyl)alaninate
Methyl N-(4,6-dimethyl-2-pyridinyl)-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]alaninate [ACD/IUPAC Name]
Methyl-N-(4,6-dimethyl-2-pyridinyl)-3,3,3-trifluor-2-[(4-fluorbenzoyl)amino]alaninat [German] [ACD/IUPAC Name]
N-(4,6-Diméthyl-2-pyridinyl)-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]alaninate de méthyle [French] [ACD/IUPAC Name]
378761-04-7 [RN]
AC1MNMU9
AGN-PC-0K8JLK
AKOS003295283
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-389/15455204 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 529.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.5±3.0 kJ/mol
    Flash Point: 274.2±30.1 °C
    Index of Refraction: 1.547
    Molar Refractivity: 92.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.76
    ACD/LogD (pH 5.5): 3.79
    ACD/BCF (pH 5.5): 442.65
    ACD/KOC (pH 5.5): 2676.15
    ACD/LogD (pH 7.4): 3.82
    ACD/BCF (pH 7.4): 471.29
    ACD/KOC (pH 7.4): 2849.28
    Polar Surface Area: 80 Å2
    Polarizability: 36.8±0.5 10-24cm3
    Surface Tension: 43.8±3.0 dyne/cm
    Molar Volume: 293.1±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.95  (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: 9.31E-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):  1.812
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  715.54 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.06E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.567E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -11.482  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.262
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8516
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.7718  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0274  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0730
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9266
 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 (9.31E-008 mm Hg)
  Log Koa (Koawin est  ): 15.262
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.242 
       Octanol/air (Koa) model:  449 
   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 =  57.8832 E-12 cm3/molecule-sec
      Half-Life =     0.185 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.217 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    :  9792
      Log Koc:  3.991 

 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 = 2.214 (BCF = 163.7)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  8.06E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.452E+010  hours   (6.048E+008 days)
    Half-Life from Model Lake : 1.584E+011  hours   (6.598E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              21.12  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.87  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       1.91e-006       4.44         1000       
   Water     4.31            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  1.02            3.89e+004    0          
     Persistence Time: 7.92e+003 hr

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