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

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

  • Molecular FormulaC19H23NO6
  • Average mass361.389 Da
  • Monoisotopic mass361.152527 Da
  • ChemSpider ID1120165

More details:

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

3,5-Pyridinedicarboxylic acid, 4-(2,4-dimethoxyphenyl)-1-ethyl-1,4-dihydro-, dimethyl ester [ACD/Index Name]
4-(2,4-Diméthoxyphényl)-1-éthyl-1,4-dihydro-3,5-pyridinedicarboxylate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 4-(2,4-dimethoxyphenyl)-1-ethyl-1,4-dihydro-3,5-pyridinedicarboxylate [ACD/IUPAC Name]
Dimethyl-4-(2,4-dimethoxyphenyl)-1-ethyl-1,4-dihydro-3,5-pyridindicarboxylat [German] [ACD/IUPAC Name]
347323-44-8 [RN]
4-(2,4-Dimethoxy-phenyl)-1-ethyl-1,4-dihydro-pyridine-3,5-dicarboxylic acid dimethyl ester
dimethyl 4-(2,4-dimethoxyphenyl)-1-ethyl-1,4-dihydropyridine-3,5-dicarboxylate
DIMETHYL 4-(2,4-DIMETHOXYPHENYL)-1-ETHYL-4H-PYRIDINE-3,5-DICARBOXYLATE
methyl 4-(2,4-dimethoxyphenyl)-1-ethyl-5-(methoxycarbonyl)-1,4-dihydropyridine-3-carboxylate
MFCD02188569

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

A2536/0107865 [DBID]
BAS 04378381 [DBID]
ZINC01170855 [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: 473.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.7±3.0 kJ/mol
    Flash Point: 240.2±28.7 °C
    Index of Refraction: 1.534
    Molar Refractivity: 94.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.34
    ACD/LogD (pH 5.5): 2.77
    ACD/BCF (pH 5.5): 75.00
    ACD/KOC (pH 5.5): 764.17
    ACD/LogD (pH 7.4): 2.77
    ACD/BCF (pH 7.4): 75.37
    ACD/KOC (pH 7.4): 767.92
    Polar Surface Area: 74 Å2
    Polarizability: 37.6±0.5 10-24cm3
    Surface Tension: 41.7±3.0 dyne/cm
    Molar Volume: 305.1±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) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-007  (Modified Grain method)
    Subcooled liquid VP: 3.24E-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):  9.17
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  364.09 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 :   7.69E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.230E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -11.503  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.733
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0371
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2351  (months      )
   Biowin4 (Primary Survey Model) :   3.5820  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7088
   Biowin6 (MITI Non-Linear Model):   0.4993
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4256
 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):  0.000432 Pa (3.24E-006 mm Hg)
  Log Koa (Koawin est  ): 14.733
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00694 
       Octanol/air (Koa) model:  133 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.201 
       Mackay model           :  0.357 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 315.3859 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.418 Min
   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): 0.279 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  981.5
      Log Koc:  2.992 

 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 = 1.789 (BCF = 61.53)
       log Kow used: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  7.69E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.447E+010  hours   (6.031E+008 days)
    Half-Life from Model Lake : 1.579E+011  hours   (6.579E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               8.20  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.05  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       4.94e-007       0.763        1000       
   Water     9.83            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.43            1.3e+004     0          
     Persistence Time: 2.76e+003 hr

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