ChemSpider 2D Image | Dimethyl 1-cyclohexyl-4-(3,4-dimethoxyphenyl)-1,4-dihydro-3,5-pyridinedicarboxylate | C23H29NO6

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

  • Molecular FormulaC23H29NO6
  • Average mass415.479 Da
  • Monoisotopic mass415.199493 Da
  • ChemSpider ID933509

More details:






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

1-Cyclohexyl-4-(3,4-diméthoxyphényl)-1,4-dihydro-3,5-pyridinedicarboxylate de diméthyle [French] [ACD/IUPAC Name]
3,5-Pyridinedicarboxylic acid, 1-cyclohexyl-4-(3,4-dimethoxyphenyl)-1,4-dihydro-, dimethyl ester [ACD/Index Name]
Dimethyl 1-cyclohexyl-4-(3,4-dimethoxyphenyl)-1,4-dihydro-3,5-pyridinedicarboxylate [ACD/IUPAC Name]
Dimethyl-1-cyclohexyl-4-(3,4-dimethoxyphenyl)-1,4-dihydro-3,5-pyridindicarboxylat [German] [ACD/IUPAC Name]
1-Cyclohexyl-4-(3,4-dimethoxy-phenyl)-1,4-dihydro-pyridine-3,5-dicarboxylic acid dimethyl ester
667415-26-1 [RN]
dimethyl 1-cyclohexyl-4-(3,4-dimethoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
methyl 4-(3,4-dimethoxyphenyl)-1-cyclohexyl-5-(methoxycarbonyl)-1,4-dihydropyridine-3-carboxylate
MFCD03717949

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

BAS 09589035 [DBID]
ZINC00816037 [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: 526.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.0±3.0 kJ/mol
    Flash Point: 271.9±30.1 °C
    Index of Refraction: 1.553
    Molar Refractivity: 111.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.89
    ACD/LogD (pH 5.5): 3.47
    ACD/BCF (pH 5.5): 256.41
    ACD/KOC (pH 5.5): 1840.11
    ACD/LogD (pH 7.4): 3.48
    ACD/BCF (pH 7.4): 258.62
    ACD/KOC (pH 7.4): 1856.00
    Polar Surface Area: 74 Å2
    Polarizability: 44.1±0.5 10-24cm3
    Surface Tension: 45.7±3.0 dyne/cm
    Molar Volume: 347.6±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) =  4.49
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  468.38  (Adapted Stein & Brown method)
        Melting Pt (deg C):  179.84  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.19E-009  (Modified Grain method)
        Subcooled liquid VP: 1.71E-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):  0.3562
           log Kow used: 4.49 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  19.832 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 :   1.05E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.431E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.49  (KowWin est)
      Log Kaw used:  -11.367  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.857
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0113
       Biowin2 (Non-Linear Model)     :   0.9997
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1155  (months      )
       Biowin4 (Primary Survey Model) :   3.5039  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6092
       Biowin6 (MITI Non-Linear Model):   0.2768
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.9326
     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):  2.28E-005 Pa (1.71E-007 mm Hg)
      Log Koa (Koawin est  ): 15.857
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.132 
           Octanol/air (Koa) model:  1.77E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.826 
           Mackay model           :  0.913 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 185.0240 E-12 cm3/molecule-sec
          Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.694 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): 0.87 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2376
          Log Koc:  3.376 
    
     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 = 2.761 (BCF = 576.2)
           log Kow used: 4.49 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.05E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.137E+010  hours   (4.736E+008 days)
        Half-Life from Model Lake :  1.24E+011  hours   (5.166E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:              55.50  percent
        Total biodegradation:        0.52  percent
        Total sludge adsorption:    54.98  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       3.39e-006       1.24         1000       
       Water     7.7             1.44e+003    1000       
       Soil      84.9            2.88e+003    1000       
       Sediment  7.43            1.3e+004     0          
         Persistence Time: 3.09e+003 hr
    
    
    
    
                        

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