ChemSpider 2D Image | Bis(2-methyl-2-propanyl) 4-cyclohexyl-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate | C23H37NO4

Bis(2-methyl-2-propanyl) 4-cyclohexyl-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate

  • Molecular FormulaC23H37NO4
  • Average mass391.544 Da
  • Monoisotopic mass391.272247 Da
  • ChemSpider ID2499642

More details:

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

3,5-Pyridinedicarboxylic acid, 4-cyclohexyl-1,4-dihydro-2,6-dimethyl-, bis(1,1-dimethylethyl) ester [ACD/Index Name]
4-Cyclohexyl-2,6-diméthyl-1,4-dihydro-3,5-pyridinedicarboxylate de bis(2-méthyl-2-propanyle) [French] [ACD/IUPAC Name]
Bis(2-methyl-2-propanyl) 4-cyclohexyl-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate [ACD/IUPAC Name]
Bis(2-methyl-2-propanyl)-4-cyclohexyl-2,6-dimethyl-1,4-dihydro-3,5-pyridindicarboxylat [German] [ACD/IUPAC Name]
DITERT-BUTYL 4-CYCLOHEXYL-2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE
tert-butyl 5-[(tert-butyl)oxycarbonyl]-4-cyclohexyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 475.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.9±3.0 kJ/mol
Flash Point: 241.2±28.7 °C
Index of Refraction: 1.500
Molar Refractivity: 110.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.46
ACD/LogD (pH 5.5): 6.01
ACD/BCF (pH 5.5): 21655.51
ACD/KOC (pH 5.5): 44069.43
ACD/LogD (pH 7.4): 6.01
ACD/BCF (pH 7.4): 21803.00
ACD/KOC (pH 7.4): 44369.57
Polar Surface Area: 65 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 36.1±3.0 dyne/cm
Molar Volume: 375.5±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) =  6.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-007  (Modified Grain method)
    Subcooled liquid VP: 2.51E-006 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):  0.1074
       log Kow used: 6.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.168 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 :   3.03E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.325E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.46  (KowWin est)
  Log Kaw used:  -6.907  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.367
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6955
   Biowin2 (Non-Linear Model)     :   0.9634
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2145  (months      )
   Biowin4 (Primary Survey Model) :   3.4771  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5301
   Biowin6 (MITI Non-Linear Model):   0.0917
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4691
 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):  0.000335 Pa (2.51E-006 mm Hg)
  Log Koa (Koawin est  ): 13.367
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00896 
       Octanol/air (Koa) model:  5.71 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.245 
       Mackay model           :  0.418 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.5372 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.039 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    21.043749 E-17 cm3/molecule-sec
      Half-Life =     0.054 Days (at 7E11 mol/cm3)
      Half-Life =      1.307 Hrs
   Fraction sorbed to airborne particulates (phi): 0.331 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.802E+004
      Log Koc:  4.256 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.491E-003  L/mol-sec
  Kb Half-Life at pH 8:      14.729  years  
  Kb Half-Life at pH 7:     147.286  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.273 (BCF = 1.874e+004)
       log Kow used: 6.46 (estimated)

 Volatilization from Water:
    Henry LC:  3.03E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.824E+005  hours   (1.593E+004 days)
    Half-Life from Model Lake : 4.171E+006  hours   (1.738E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.38  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.60  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       0.00466         0.802        1000       
   Water     1.83            1.44e+003    1000       
   Soil      38.6            2.88e+003    1000       
   Sediment  59.6            1.3e+004     0          
     Persistence Time: 4.89e+003 hr

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