ChemSpider 2D Image | Dimethyl 4-(3,4-dimethoxyphenyl)-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate | C19H23NO6

Dimethyl 4-(3,4-dimethoxyphenyl)-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate

  • Molecular FormulaC19H23NO6
  • Average mass361.389 Da
  • Monoisotopic mass361.152527 Da
  • ChemSpider ID851531

More details:

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

3,5-Pyridinedicarboxylic acid, 4-(3,4-dimethoxyphenyl)-1,4-dihydro-2,6-dimethyl-, dimethyl ester [ACD/Index Name]
4-(3,4-Diméthoxyphényl)-2,6-diméthyl-1,4-dihydro-3,5-pyridinedicarboxylate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 4-(3,4-dimethoxyphenyl)-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate [ACD/IUPAC Name]
Dimethyl 4-(3,4-dimethoxyphenyl)-2,6-dimethyl-1,4-dihydro-pyridine-3,5-dicarboxylate
Dimethyl-4-(3,4-dimethoxyphenyl)-2,6-dimethyl-1,4-dihydro-3,5-pyridindicarboxylat [German] [ACD/IUPAC Name]
119789-08-1 [RN]
3,5-dimethyl 4-(3,4-dimethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
4-(3,4-Dimethoxy-phenyl)-2,6-dimethyl-1,4-dihydro-pyridine-3,5-dicarboxylic acid dimethyl ester
dimethyl 4-(3,4-dimethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
methyl 4-(3,4-dimethoxyphenyl)-5-(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyr idine-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1042/0048858 [DBID]
BAS 00380742 [DBID]
EU-0084438 [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: 476.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.0±3.0 kJ/mol
    Flash Point: 242.1±28.7 °C
    Index of Refraction: 1.526
    Molar Refractivity: 94.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.97
    ACD/LogD (pH 5.5): 2.97
    ACD/BCF (pH 5.5): 106.71
    ACD/KOC (pH 5.5): 984.28
    ACD/LogD (pH 7.4): 2.97
    ACD/BCF (pH 7.4): 106.96
    ACD/KOC (pH 7.4): 986.59
    Polar Surface Area: 83 Å2
    Polarizability: 37.5±0.5 10-24cm3
    Surface Tension: 38.8±3.0 dyne/cm
    Molar Volume: 308.4±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) =  2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.08E-008  (Modified Grain method)
    Subcooled liquid VP: 1.4E-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):  555.6
       log Kow used: 2.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  887.85 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 :   6.48E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.348E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.33  (KowWin est)
  Log Kaw used:  -11.577  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.907
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3962
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5143  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9132  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7656
   Biowin6 (MITI Non-Linear Model):   0.5213
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8680
 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):  0.000187 Pa (1.4E-006 mm Hg)
  Log Koa (Koawin est  ): 13.907
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0161 
       Octanol/air (Koa) model:  19.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.367 
       Mackay model           :  0.563 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 157.6370 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 =    21.043749 E-17 cm3/molecule-sec
      Half-Life =     0.054 Days (at 7E11 mol/cm3)
      Half-Life =      1.307 Hrs
   Fraction sorbed to airborne particulates (phi): 0.465 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  562.8
      Log Koc:  2.750 

 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 = 1.091 (BCF = 12.33)
       log Kow used: 2.33 (estimated)

 Volatilization from Water:
    Henry LC:  6.48E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.718E+010  hours   (7.157E+008 days)
    Half-Life from Model Lake : 1.874E+011  hours   (7.807E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.69  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.60  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       9.68e-007       0.725        1000       
   Water     17.9            900          1000       
   Soil      82              1.8e+003     1000       
   Sediment  0.11            8.1e+003     0          
     Persistence Time: 1.58e+003 hr

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