ChemSpider 2D Image | Methyl 2,2,2-trifluoroethyl 4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate | C18H17ClF3NO4

Methyl 2,2,2-trifluoroethyl 4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate

  • Molecular FormulaC18H17ClF3NO4
  • Average mass403.780 Da
  • Monoisotopic mass403.079834 Da
  • ChemSpider ID151305

More details:

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

277-968-8 [EINECS]
3,5-Pyridinedicarboxylic acid, 4-(2-chlorophenyl)-1,4-dihydro-2,6-dimethyl-, methyl 2,2,2-trifluoroethyl ester [ACD/Index Name]
3-Methyl 5-(2,2,2-trifluoroethyl) 4-(2-chlorophenyl)-1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate
4-(2-Chlorophényl)-2,6-diméthyl-1,4-dihydro-3,5-pyridinedicarboxylate de méthyle et de 2,2,2-trifluoroéthyle [French] [ACD/IUPAC Name]
74687-14-2 [RN]
Methyl 2,2,2-trifluoroethyl 4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate [ACD/IUPAC Name]
Methyl-2,2,2-trifluorethyl-4-(2-chlorphenyl)-2,6-dimethyl-1,4-dihydro-3,5-pyridindicarboxylat [German] [ACD/IUPAC Name]
3-METHYL 5-(2,2,2-TRIFLUOROETHYL) 4-(2-CHLOROPHENYL)-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE
Bay-k 9320
methyl 2,2,2-trifluoroethyl 4-(2-chlorophenyl)-1,4-dihydro-2,6-dimethylpyridine-3,5-dicarboxylate

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

Density: 1.3±0.1 g/cm3
Boiling Point: 449.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.8±3.0 kJ/mol
Flash Point: 225.8±28.7 °C
Index of Refraction: 1.510
Molar Refractivity: 91.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.13
ACD/LogD (pH 5.5): 4.71
ACD/BCF (pH 5.5): 2246.96
ACD/KOC (pH 5.5): 8719.83
ACD/LogD (pH 7.4): 4.71
ACD/BCF (pH 7.4): 2249.82
ACD/KOC (pH 7.4): 8730.96
Polar Surface Area: 65 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 37.1±3.0 dyne/cm
Molar Volume: 305.3±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) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.49E-007  (Modified Grain method)
    Subcooled liquid VP: 5.82E-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):  7.184
       log Kow used: 4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.52 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.581E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -8.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.460
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4093
   Biowin2 (Non-Linear Model)     :   0.3626
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8173  (months      )
   Biowin4 (Primary Survey Model) :   3.2581  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3637
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2790
 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):  0.000776 Pa (5.82E-006 mm Hg)
  Log Koa (Koawin est  ): 12.460
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00387 
       Octanol/air (Koa) model:  0.708 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.123 
       Mackay model           :  0.236 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.3863 E-12 cm3/molecule-sec
      Half-Life =     0.212 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.547 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.787499 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.860 Hrs
   Fraction sorbed to airborne particulates (phi): 0.179 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.738E+004
      Log Koc:  4.437 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.731E-001  L/mol-sec
  Kb Half-Life at pH 8:      46.340  days   
  Kb Half-Life at pH 7:       1.269  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.559 (BCF = 362)
       log Kow used: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.17E+006  hours   (3.404E+005 days)
    Half-Life from Model Lake : 8.913E+007  hours   (3.714E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              41.52  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.11  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       0.000751        1.36         1000       
   Water     8.27            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  4.32            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

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