ChemSpider 2D Image | Diethyl 1-(2,5-dimethylphenyl)-4-(3,4,5-trimethoxyphenyl)-1,4-dihydro-3,5-pyridinedicarboxylate | C28H33NO7

Diethyl 1-(2,5-dimethylphenyl)-4-(3,4,5-trimethoxyphenyl)-1,4-dihydro-3,5-pyridinedicarboxylate

  • Molecular FormulaC28H33NO7
  • Average mass495.564 Da
  • Monoisotopic mass495.225708 Da
  • ChemSpider ID1120186

More details:

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

1-(2,5-Diméthylphényl)-4-(3,4,5-triméthoxyphényl)-1,4-dihydro-3,5-pyridinedicarboxylate de diéthyle [French] [ACD/IUPAC Name]
3,5-Pyridinedicarboxylic acid, 1-(2,5-dimethylphenyl)-1,4-dihydro-4-(3,4,5-trimethoxyphenyl)-, diethyl ester [ACD/Index Name]
Diethyl 1-(2,5-dimethylphenyl)-4-(3,4,5-trimethoxyphenyl)-1,4-dihydro-3,5-pyridinedicarboxylate [ACD/IUPAC Name]
Diethyl-1-(2,5-dimethylphenyl)-4-(3,4,5-trimethoxyphenyl)-1,4-dihydro-3,5-pyridindicarboxylat [German] [ACD/IUPAC Name]
1-(2,5-Dimethyl-phenyl)-4-(3,4,5-trimethoxy-phenyl)-1,4-dihydro-pyridine-3,5-dicarboxylic acid diethyl ester
diethyl 1-(2,5-dimethylphenyl)-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
ethyl 1-(2,5-dimethylphenyl)-5-(ethoxycarbonyl)-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyridine-3-carboxylate
MFCD02375869

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

A2563/0109227 [DBID]
ChemDiv1_016184 [DBID]
MixCom6_000344 [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: 594.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.6±3.0 kJ/mol
Flash Point: 313.0±30.1 °C
Index of Refraction: 1.557
Molar Refractivity: 135.6±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 3.92
ACD/LogD (pH 5.5): 4.39
ACD/BCF (pH 5.5): 1277.57
ACD/KOC (pH 5.5): 5823.04
ACD/LogD (pH 7.4): 4.39
ACD/BCF (pH 7.4): 1277.57
ACD/KOC (pH 7.4): 5823.04
Polar Surface Area: 84 Å2
Polarizability: 53.7±0.5 10-24cm3
Surface Tension: 43.9±3.0 dyne/cm
Molar Volume: 421.3±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) =  5.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.05E-012  (Modified Grain method)
    Subcooled liquid VP: 1.66E-009 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):  0.01485
       log Kow used: 5.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.015695 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.974E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.52  (KowWin est)
  Log Kaw used:  -12.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.670
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2145
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7307  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3284  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6536
   Biowin6 (MITI Non-Linear Model):   0.2193
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1560
 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):  2.21E-007 Pa (1.66E-009 mm Hg)
  Log Koa (Koawin est  ): 17.670
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.6 
       Octanol/air (Koa) model:  1.15E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 244.5222 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.525 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.669E+004
      Log Koc:  4.885 

 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 = 3.548 (BCF = 3534)
       log Kow used: 5.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.534E+010  hours   (3.139E+009 days)
    Half-Life from Model Lake : 8.219E+011  hours   (3.425E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              88.53  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.78  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       1.76e-005       0.966        1000       
   Water     1.93            4.32e+003    1000       
   Soil      70.4            8.64e+003    1000       
   Sediment  27.7            3.89e+004    0          
     Persistence Time: 1.12e+004 hr

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