ChemSpider 2D Image | Dimethyl 4-(1,3-benzodioxol-5-yl)-1-cyclohexyl-1,4-dihydro-3,5-pyridinedicarboxylate | C22H25NO6

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

  • Molecular FormulaC22H25NO6
  • Average mass399.437 Da
  • Monoisotopic mass399.168182 Da
  • ChemSpider ID933507

More details:






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

3,5-Pyridinedicarboxylic acid, 4-(1,3-benzodioxol-5-yl)-1-cyclohexyl-1,4-dihydro-, dimethyl ester [ACD/Index Name]
4-(1,3-Benzodioxol-5-yl)-1-cyclohexyl-1,4-dihydro-3,5-pyridinedicarboxylate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 4-(1,3-benzodioxol-5-yl)-1-cyclohexyl-1,4-dihydro-3,5-pyridinedicarboxylate [ACD/IUPAC Name]
Dimethyl-4-(1,3-benzodioxol-5-yl)-1-cyclohexyl-1,4-dihydro-3,5-pyridindicarboxylat [German] [ACD/IUPAC Name]
dimethyl 4-(1,3-benzodioxol-5-yl)-1-cyclohexyl-1,4-dihydropyridine-3,5-dicarboxylate
methyl 4-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-1-cyclohexyl-5-(methoxycarbonyl)-1,4-dihydropyridine-3-carboxylate

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

BAS 09589014 [DBID]
ZINC00816034 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 519.0±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: 267.7±30.1 °C
Index of Refraction: 1.584
Molar Refractivity: 104.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.02
ACD/LogD (pH 5.5): 3.56
ACD/BCF (pH 5.5): 296.69
ACD/KOC (pH 5.5): 2041.61
ACD/LogD (pH 7.4): 3.56
ACD/BCF (pH 7.4): 299.80
ACD/KOC (pH 7.4): 2063.03
Polar Surface Area: 74 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 52.0±3.0 dyne/cm
Molar Volume: 310.8±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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.09E-009  (Modified Grain method)
    Subcooled liquid VP: 2.32E-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):  3.006
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2751 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aliphatic Amines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.61E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.065E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -9.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.169
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0058
   Biowin2 (Non-Linear Model)     :   0.0270
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3247  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4219  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3044
   Biowin6 (MITI Non-Linear Model):   0.0213
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5775
 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):  3.09E-005 Pa (2.32E-007 mm Hg)
  Log Koa (Koawin est  ): 13.169
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.097 
       Octanol/air (Koa) model:  3.62 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.778 
       Mackay model           :  0.886 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 413.0097 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.646 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    11.914999 E-17 cm3/molecule-sec
      Half-Life =     0.096 Days (at 7E11 mol/cm3)
      Half-Life =      2.308 Hrs
   Fraction sorbed to airborne particulates (phi): 0.832 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  49.67
      Log Koc:  1.696 

 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 = 2.015 (BCF = 103.6)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  5.61E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.086E+008  hours   (8.691E+006 days)
    Half-Life from Model Lake : 2.275E+009  hours   (9.481E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              13.73  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  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       0.00023         0.49         1000       
   Water     11.6            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.904           8.1e+003     0          
     Persistence Time: 1.83e+003 hr




                    

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