ChemSpider 2D Image | Dimethyl 4-[2-(benzyloxy)phenyl]-1-methyl-1,4-dihydro-3,5-pyridinedicarboxylate | C23H23NO5

Dimethyl 4-[2-(benzyloxy)phenyl]-1-methyl-1,4-dihydro-3,5-pyridinedicarboxylate

  • Molecular FormulaC23H23NO5
  • Average mass393.432 Da
  • Monoisotopic mass393.157623 Da
  • ChemSpider ID1089781

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

3,5-Pyridinedicarboxylic acid, 1,4-dihydro-1-methyl-4-[2-(phenylmethoxy)phenyl]-, dimethyl ester [ACD/Index Name]
4-[2-(Benzyloxy)phényl]-1-méthyl-1,4-dihydro-3,5-pyridinedicarboxylate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 4-[2-(benzyloxy)phenyl]-1-methyl-1,4-dihydro-3,5-pyridinedicarboxylate [ACD/IUPAC Name]
Dimethyl-4-[2-(benzyloxy)phenyl]-1-methyl-1,4-dihydro-3,5-pyridindicarboxylat [German] [ACD/IUPAC Name]
3,5-dimethyl 4-[2-(benzyloxy)phenyl]-1-methyl-1,4-dihydropyridine-3,5-dicarboxylate
3,5-dimethyl 4-[2-(benzyloxy)phenyl]-1-methyl-4H-pyridine-3,5-dicarboxylate
4-(2-Benzyloxy-phenyl)-1-methyl-1,4-dihydro-pyridine-3,5-dicarboxylic acid dimethyl ester
423141-79-1 [RN]
dimethyl 1-methyl-4-(2-phenylmethoxyphenyl)-4H-pyridine-3,5-dicarboxylate
dimethyl 4-(2-(benzyloxy)phenyl)-1-methyl-1,4-dihydropyridine-3,5-dicarboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01123175 [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: 519.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.2±3.0 kJ/mol
    Flash Point: 267.8±30.1 °C
    Index of Refraction: 1.581
    Molar Refractivity: 108.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.67
    ACD/LogD (pH 5.5): 3.85
    ACD/BCF (pH 5.5): 491.89
    ACD/KOC (pH 5.5): 2937.64
    ACD/LogD (pH 7.4): 3.85
    ACD/BCF (pH 7.4): 493.64
    ACD/KOC (pH 7.4): 2948.08
    Polar Surface Area: 65 Å2
    Polarizability: 42.8±0.5 10-24cm3
    Surface Tension: 47.3±3.0 dyne/cm
    Molar Volume: 324.2±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) =  4.37
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  465.70  (Adapted Stein & Brown method)
        Melting Pt (deg C):  180.22  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.84E-009  (Modified Grain method)
        Subcooled liquid VP: 2E-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):  0.6252
           log Kow used: 4.37 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  10.653 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 :   7.91E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.008E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.37  (KowWin est)
      Log Kaw used:  -11.490  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.860
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0180
       Biowin2 (Non-Linear Model)     :   0.9997
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2444  (months      )
       Biowin4 (Primary Survey Model) :   3.4635  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3616
       Biowin6 (MITI Non-Linear Model):   0.1069
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.8322
     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):  2.67E-005 Pa (2E-007 mm Hg)
      Log Koa (Koawin est  ): 15.860
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.112 
           Octanol/air (Koa) model:  1.78E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.803 
           Mackay model           :  0.9 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 142.5578 E-12 cm3/molecule-sec
          Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.900 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): 0.851 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2.87E+004
          Log Koc:  4.458 
    
     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 = 2.664 (BCF = 461)
           log Kow used: 4.37 (estimated)
    
     Volatilization from Water:
        Henry LC:  7.91E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.468E+010  hours   (6.117E+008 days)
        Half-Life from Model Lake : 1.602E+011  hours   (6.674E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:              49.06  percent
        Total biodegradation:        0.47  percent
        Total sludge adsorption:    48.59  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       2.28e-006       1.57         1000       
       Water     7.94            1.44e+003    1000       
       Soil      86.3            2.88e+003    1000       
       Sediment  5.78            1.3e+004     0          
         Persistence Time: 3.04e+003 hr
    
    
    
    
                        

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