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

Dimethyl 1-cyclohexyl-4-(2,3-dimethoxyphenyl)-1,4-dihydro-3,5-pyridinedicarboxylate

  • Molecular FormulaC23H29NO6
  • Average mass415.479 Da
  • Monoisotopic mass415.199493 Da
  • ChemSpider ID933513

More details:

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

1-Cyclohexyl-4-(2,3-diméthoxyphényl)-1,4-dihydro-3,5-pyridinedicarboxylate de diméthyle [French] [ACD/IUPAC Name]
3,5-Pyridinedicarboxylic acid, 1-cyclohexyl-4-(2,3-dimethoxyphenyl)-1,4-dihydro-, dimethyl ester [ACD/Index Name]
Dimethyl 1-cyclohexyl-4-(2,3-dimethoxyphenyl)-1,4-dihydro-3,5-pyridinedicarboxylate [ACD/IUPAC Name]
Dimethyl-1-cyclohexyl-4-(2,3-dimethoxyphenyl)-1,4-dihydro-3,5-pyridindicarboxylat [German] [ACD/IUPAC Name]
dimethyl 1-cyclohexyl-4-(2,3-dimethoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
methyl 4-(2,3-dimethoxyphenyl)-1-cyclohexyl-5-(methoxycarbonyl)-1,4-dihydropyridine-3-carboxylate

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

BAS 09589074 [DBID]
ZINC00816041 [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: 517.1±50.0 °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: 266.5±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): 256.45
ACD/KOC (pH 5.5): 1840.38
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 258.62
ACD/KOC (pH 7.4): 1856.01
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    :  2425
      Log Koc:  3.385 

 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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