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Search term: MF = 'C_{24}H_{25}NO_{6}'
ChemSpider 2D Image | Dimethyl 1-(4-methoxybenzyl)-4-(3-methoxyphenyl)-1,4-dihydro-3,5-pyridinedicarboxylate | C24H25NO6

Dimethyl 1-(4-methoxybenzyl)-4-(3-methoxyphenyl)-1,4-dihydro-3,5-pyridinedicarboxylate

  • Molecular FormulaC24H25NO6
  • Average mass423.458 Da
  • Monoisotopic mass423.168182 Da
  • ChemSpider ID901175

More details:

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

1-(4-Méthoxybenzyl)-4-(3-méthoxyphényl)-1,4-dihydro-3,5-pyridinedicarboxylate de diméthyle [French] [ACD/IUPAC Name]
3,5-Pyridinedicarboxylic acid, 1,4-dihydro-4-(3-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-, dimethyl ester [ACD/Index Name]
Dimethyl 1-(4-methoxybenzyl)-4-(3-methoxyphenyl)-1,4-dihydro-3,5-pyridinedicarboxylate [ACD/IUPAC Name]
Dimethyl-1-(4-methoxybenzyl)-4-(3-methoxyphenyl)-1,4-dihydro-3,5-pyridindicarboxylat [German] [ACD/IUPAC Name]
423142-30-7 [RN]
dimethyl 1-(4-methoxybenzyl)-4-(3-methoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
Dimethyl 1,4-Dihydro-1-(4-methoxybenzyl)-4-(3-methoxyphenyl)pyridine-3,5-dicarboxylate
methyl 5-(methoxycarbonyl)-4-(3-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1,4-dihydropyridine-3-carboxylate
MFCD03632747
RSMHGGOUCDFNST-UHFFFAOYSA-N

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

AE-848/42024951 [DBID]
ZINC00729373 [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: 561.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.5±3.0 kJ/mol
    Flash Point: 293.5±30.1 °C
    Index of Refraction: 1.578
    Molar Refractivity: 114.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 2.81
    ACD/LogD (pH 5.5): 3.72
    ACD/BCF (pH 5.5): 397.71
    ACD/KOC (pH 5.5): 2525.39
    ACD/LogD (pH 7.4): 3.72
    ACD/BCF (pH 7.4): 397.87
    ACD/KOC (pH 7.4): 2526.39
    Polar Surface Area: 74 Å2
    Polarizability: 45.5±0.5 10-24cm3
    Surface Tension: 47.7±3.0 dyne/cm
    Molar Volume: 345.8±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) =  4.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.09E-010  (Modified Grain method)
    Subcooled liquid VP: 5.1E-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):  0.3469
       log Kow used: 4.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3956 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 :   4.68E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.460E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.45  (KowWin est)
  Log Kaw used:  -12.718  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.168
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0075
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0979  (months      )
   Biowin4 (Primary Survey Model) :   3.4924  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4597
   Biowin6 (MITI Non-Linear Model):   0.1458
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8565
 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):  6.8E-006 Pa (5.1E-008 mm Hg)
  Log Koa (Koawin est  ): 17.168
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.441 
       Octanol/air (Koa) model:  3.61E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.941 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 192.4349 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.667 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): 0.957 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.097E+004
      Log Koc:  4.322 

 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 = 2.726 (BCF = 532.1)
       log Kow used: 4.45 (estimated)

 Volatilization from Water:
    Henry LC:  4.68E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.574E+011  hours   (1.073E+010 days)
    Half-Life from Model Lake : 2.808E+012  hours   (1.17E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              53.37  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.87  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       4.83e-007       1.2          1000       
   Water     7.78            1.44e+003    1000       
   Soil      85.4            2.88e+003    1000       
   Sediment  6.84            1.3e+004     0          
     Persistence Time: 3.07e+003 hr

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