ChemSpider 2D Image | Diethyl 4-(4-hydroxy-3-methoxyphenyl)-1-methyl-1,4-dihydro-3,5-pyridinedicarboxylate | C19H23NO6

Diethyl 4-(4-hydroxy-3-methoxyphenyl)-1-methyl-1,4-dihydro-3,5-pyridinedicarboxylate

  • Molecular FormulaC19H23NO6
  • Average mass361.389 Da
  • Monoisotopic mass361.152527 Da
  • ChemSpider ID933448

More details:

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

3,5-Pyridinedicarboxylic acid, 1,4-dihydro-4-(4-hydroxy-3-methoxyphenyl)-1-methyl-, diethyl ester [ACD/Index Name]
4-(4-Hydroxy-3-méthoxyphényl)-1-méthyl-1,4-dihydro-3,5-pyridinedicarboxylate de diéthyle [French] [ACD/IUPAC Name]
Diethyl 4-(4-hydroxy-3-methoxyphenyl)-1-methyl-1,4-dihydro-3,5-pyridinedicarboxylate [ACD/IUPAC Name]
Diethyl-4-(4-hydroxy-3-methoxyphenyl)-1-methyl-1,4-dihydro-3,5-pyridindicarboxylat [German] [ACD/IUPAC Name]
4-(4-Hydroxy-3-methoxy-phenyl)-1-methyl-1,4-dihydro-pyridine-3,5-dicarboxylic acid diethyl ester
423139-28-0 [RN]
diethyl 4-(4-hydroxy-3-methoxyphenyl)-1-methyl-1,4-dihydropyridine-3,5-dicarboxylate
diethyl 4-(4-hydroxy-3-methoxyphenyl)-1-methyl-4H-pyridine-3,5-dicarboxylate
ethyl 5-(ethoxycarbonyl)-4-(4-hydroxy-3-methoxyphenyl)-1-methyl-1,4-dihydropyridine-3-carboxylate
MFCD03489492

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

BAS 09588328 [DBID]
EU-0065617 [DBID]
ZINC00815862 [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: 493.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.9±3.0 kJ/mol
    Flash Point: 252.2±28.7 °C
    Index of Refraction: 1.555
    Molar Refractivity: 94.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.13
    ACD/LogD (pH 5.5): 2.26
    ACD/BCF (pH 5.5): 30.54
    ACD/KOC (pH 5.5): 401.84
    ACD/LogD (pH 7.4): 2.26
    ACD/BCF (pH 7.4): 30.54
    ACD/KOC (pH 7.4): 401.80
    Polar Surface Area: 85 Å2
    Polarizability: 37.5±0.5 10-24cm3
    Surface Tension: 46.9±3.0 dyne/cm
    Molar Volume: 294.9±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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.3E-009  (Modified Grain method)
    Subcooled liquid VP: 1.55E-007 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):  17.41
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6386.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.80E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.448E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -14.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.043
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0210
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3496  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5445  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6268
   Biowin6 (MITI Non-Linear Model):   0.3948
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4173
 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):  2.07E-005 Pa (1.55E-007 mm Hg)
  Log Koa (Koawin est  ): 17.043
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.145 
       Octanol/air (Koa) model:  2.71E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.84 
       Mackay model           :  0.921 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.1178 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.884 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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.88 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3932
      Log Koc:  3.595 

 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 = 1.538 (BCF = 34.52)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.8E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.184E+012  hours   (2.576E+011 days)
    Half-Life from Model Lake : 6.746E+013  hours   (2.811E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               4.99  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.88  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       1.07e-008       1.54         1000       
   Water     13.2            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  0.247           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

    Click to predict properties on the Chemicalize site


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