ChemSpider 2D Image | MFCD01847690 | C24H27NO5

MFCD01847690

  • Molecular FormulaC24H27NO5
  • Average mass409.475 Da
  • Monoisotopic mass409.188934 Da
  • ChemSpider ID854085

More details:

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

2,6-Diméthyl-4-[5-(4-méthylphényl)-2-furyl]-1,4-dihydro-3,5-pyridinedicarboxylate de diéthyle [French] [ACD/IUPAC Name]
3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-[5-(4-methylphenyl)-2-furanyl]-, diethyl ester [ACD/Index Name]
Diethyl 2,6-dimethyl-4-[5-(4-methylphenyl)-2-furyl]-1,4-dihydro-3,5-pyridinedicarboxylate [ACD/IUPAC Name]
Diethyl 2,6-dimethyl-4-[5-(4-methylphenyl)-2-furyl]-1,4-dihydropyridine-3,5-dicarboxylate
Diethyl-2,6-dimethyl-4-[5-(4-methylphenyl)-2-furyl]-1,4-dihydro-3,5-pyridindicarboxylat [German] [ACD/IUPAC Name]
MFCD01847690
117210-75-0 [RN]
2,6-Dimethyl-4-(5-p-tolyl-furan-2-yl)-1,4-dihydro-pyridine-3,5-dicarboxylic acid diethyl ester
3,5-diethyl 2,6-dimethyl-4-[5-(4-methylphenyl)furan-2-yl]-1,4-dihydropyridine-3,5-dicarboxylate
diethyl 2,6-dimethyl-4-(5-(p-tolyl)furan-2-yl)-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: 1.1±0.1 g/cm3
    Boiling Point: 536.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.3±3.0 kJ/mol
    Flash Point: 278.2±30.1 °C
    Index of Refraction: 1.540
    Molar Refractivity: 112.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.71
    ACD/LogD (pH 5.5): 5.31
    ACD/BCF (pH 5.5): 6436.05
    ACD/KOC (pH 5.5): 18513.25
    ACD/LogD (pH 7.4): 5.32
    ACD/BCF (pH 7.4): 6452.45
    ACD/KOC (pH 7.4): 18560.43
    Polar Surface Area: 78 Å2
    Polarizability: 44.5±0.5 10-24cm3
    Surface Tension: 39.7±3.0 dyne/cm
    Molar Volume: 357.8±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) =  5.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.16E-010  (Modified Grain method)
    Subcooled liquid VP: 3.24E-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):  0.7437
       log Kow used: 5.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7109 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 :   2.76E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.014E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.34  (KowWin est)
  Log Kaw used:  -9.948  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.288
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1641
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4494  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6211  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3962
   Biowin6 (MITI Non-Linear Model):   0.0787
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0651
 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):  4.32E-006 Pa (3.24E-008 mm Hg)
  Log Koa (Koawin est  ): 15.288
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.694 
       Octanol/air (Koa) model:  476 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.962 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.6909 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.630 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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.49E+005
      Log Koc:  5.396 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.909E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.619  years  
  Kb Half-Life at pH 7:      56.190  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.415 (BCF = 2599)
       log Kow used: 5.34 (estimated)

 Volatilization from Water:
    Henry LC:  2.76E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.293E+008  hours   (1.789E+007 days)
    Half-Life from Model Lake : 4.683E+009  hours   (1.951E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              85.90  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.17  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       0.00054         0.751        1000       
   Water     6.39            900          1000       
   Soil      63.8            1.8e+003     1000       
   Sediment  29.8            8.1e+003     0          
     Persistence Time: 2.53e+003 hr

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