ChemSpider 2D Image | Dimethyl 1-butyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydro-3,5-pyridinedicarboxylate | C20H22F3NO4

Dimethyl 1-butyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydro-3,5-pyridinedicarboxylate

  • Molecular FormulaC20H22F3NO4
  • Average mass397.388 Da
  • Monoisotopic mass397.150085 Da
  • ChemSpider ID1639047

More details:

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

1-Butyl-4-[2-(trifluorométhyl)phényl]-1,4-dihydro-3,5-pyridinedicarboxylate de diméthyle [French] [ACD/IUPAC Name]
3,5-Pyridinedicarboxylic acid, 1-butyl-1,4-dihydro-4-[2-(trifluoromethyl)phenyl]-, dimethyl ester [ACD/Index Name]
Dimethyl 1-butyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydro-3,5-pyridinedicarboxylate [ACD/IUPAC Name]
Dimethyl-1-butyl-4-[2-(trifluormethyl)phenyl]-1,4-dihydro-3,5-pyridindicarboxylat [German] [ACD/IUPAC Name]
1-Butyl-4-(2-trifluoromethyl-phenyl)-1,4-dihydro-pyridine-3,5-dicarboxylic acid dimethyl ester
694443-83-9 [RN]
dimethyl 1-butyl-4-(2-(trifluoromethyl)phenyl)-1,4-dihydropyridine-3,5-dicarboxylate
dimethyl 1-butyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
dimethyl 1-butyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
methyl 1-butyl-5-(methoxycarbonyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate

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

MLS000534843 [DBID]
SMR000142279 [DBID]
ZINC02839091 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 446.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.5±3.0 kJ/mol
    Flash Point: 224.0±28.7 °C
    Index of Refraction: 1.504
    Molar Refractivity: 95.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.26
    ACD/LogD (pH 5.5): 4.23
    ACD/BCF (pH 5.5): 959.25
    ACD/KOC (pH 5.5): 4737.60
    ACD/LogD (pH 7.4): 4.23
    ACD/BCF (pH 7.4): 963.16
    ACD/KOC (pH 7.4): 4756.92
    Polar Surface Area: 56 Å2
    Polarizability: 38.0±0.5 10-24cm3
    Surface Tension: 37.4±3.0 dyne/cm
    Molar Volume: 323.6±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) =  5.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.79E-007  (Modified Grain method)
    Subcooled liquid VP: 1.03E-005 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):  0.1654
       log Kow used: 5.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8409 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 :   3.37E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.779E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.02  (KowWin est)
  Log Kaw used:  -7.861  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.881
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3441
   Biowin2 (Non-Linear Model)     :   0.5132
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0571  (months      )
   Biowin4 (Primary Survey Model) :   3.3704  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3696
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9837
 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):  0.00137 Pa (1.03E-005 mm Hg)
  Log Koa (Koawin est  ): 12.881
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00218 
       Octanol/air (Koa) model:  1.87 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0731 
       Mackay model           :  0.149 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.2162 E-12 cm3/molecule-sec
      Half-Life =     0.201 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.412 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec
      Half-Life =     0.504 Days (at 7E11 mol/cm3)
      Half-Life =     12.090 Hrs
   Fraction sorbed to airborne particulates (phi): 0.111 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.703E+004
      Log Koc:  4.672 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.138E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.307  years  
  Kb Half-Life at pH 7:      53.072  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.162 (BCF = 1453)
       log Kow used: 5.02 (estimated)

 Volatilization from Water:
    Henry LC:  3.37E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.463E+006  hours   (1.443E+005 days)
    Half-Life from Model Lake : 3.778E+007  hours   (1.574E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              78.33  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.64  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       0.00139         3.45         1000       
   Water     6.13            1.44e+003    1000       
   Soil      74.3            2.88e+003    1000       
   Sediment  19.5            1.3e+004     0          
     Persistence Time: 3.49e+003 hr

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