ChemSpider 2D Image | Dimethyl 1-[2-(4-fluorophenyl)ethyl]-4-(2-isopropoxyphenyl)-1,4-dihydro-3,5-pyridinedicarboxylate | C26H28FNO5

Dimethyl 1-[2-(4-fluorophenyl)ethyl]-4-(2-isopropoxyphenyl)-1,4-dihydro-3,5-pyridinedicarboxylate

  • Molecular FormulaC26H28FNO5
  • Average mass453.503 Da
  • Monoisotopic mass453.195160 Da
  • ChemSpider ID1086638

More details:

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

1-[2-(4-Fluorophényl)éthyl]-4-(2-isopropoxyphényl)-1,4-dihydro-3,5-pyridinedicarboxylate de diméthyle [French] [ACD/IUPAC Name]
3,5-Pyridinedicarboxylic acid, 1-[2-(4-fluorophenyl)ethyl]-1,4-dihydro-4-[2-(1-methylethoxy)phenyl]-, dimethyl ester [ACD/Index Name]
Dimethyl 1-[2-(4-fluorophenyl)ethyl]-4-(2-isopropoxyphenyl)-1,4-dihydro-3,5-pyridinedicarboxylate [ACD/IUPAC Name]
Dimethyl 1-[2-(4-fluorophenyl)ethyl]-4-(2-isopropoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
Dimethyl-1-[2-(4-fluorphenyl)ethyl]-4-(2-isopropoxyphenyl)-1,4-dihydro-3,5-pyridindicarboxylat [German] [ACD/IUPAC Name]
1-[2-(4-Fluoro-phenyl)-ethyl]-4-(2-isopropoxy-phenyl)-1,4-dihydro-pyridine-3,5-dicarboxylic acid dimethyl ester
667414-99-5 [RN]
dimethyl 1-(4-fluorophenethyl)-4-(2-isopropoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
dimethyl 1-[2-(4-fluorophenyl)ethyl]-4-(2-propan-2-yloxyphenyl)-4H-pyridine-3,5-dicarboxylate
dimethyl 1-[2-(4-fluorophenyl)ethyl]-4-[2-(propan-2-yloxy)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 557.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.9±3.0 kJ/mol
    Flash Point: 290.9±30.1 °C
    Index of Refraction: 1.556
    Molar Refractivity: 121.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 4.13
    ACD/LogD (pH 5.5): 4.72
    ACD/BCF (pH 5.5): 2254.07
    ACD/KOC (pH 5.5): 8739.00
    ACD/LogD (pH 7.4): 4.72
    ACD/BCF (pH 7.4): 2257.50
    ACD/KOC (pH 7.4): 8752.26
    Polar Surface Area: 65 Å2
    Polarizability: 48.3±0.5 10-24cm3
    Surface Tension: 43.8±3.0 dyne/cm
    Molar Volume: 379.4±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) =  5.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.83E-010  (Modified Grain method)
    Subcooled liquid VP: 4.67E-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):  0.01132
       log Kow used: 5.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.43768 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 :   2.16E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.655E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.97  (KowWin est)
  Log Kaw used:  -11.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.024
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1060
   Biowin2 (Non-Linear Model)     :   0.0097
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6078  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3169  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1912
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2888
 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):  6.23E-006 Pa (4.67E-008 mm Hg)
  Log Koa (Koawin est  ): 17.024
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.482 
       Octanol/air (Koa) model:  2.59E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.946 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 157.7276 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.814 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): 0.96 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.561E+005
      Log Koc:  5.408 

 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 = 3.896 (BCF = 7867)
       log Kow used: 5.97 (estimated)

 Volatilization from Water:
    Henry LC:  2.16E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.772E+009  hours   (2.405E+008 days)
    Half-Life from Model Lake : 6.297E+010  hours   (2.624E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              92.02  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.25  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       5.72e-006       1.43         1000       
   Water     1.23            4.32e+003    1000       
   Soil      61.1            8.64e+003    1000       
   Sediment  37.6            3.89e+004    0          
     Persistence Time: 1.29e+004 hr

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