ChemSpider 2D Image | Diethyl 4-(2-butoxyphenyl)-1-isopropyl-1,4-dihydro-3,5-pyridinedicarboxylate | C24H33NO5

Diethyl 4-(2-butoxyphenyl)-1-isopropyl-1,4-dihydro-3,5-pyridinedicarboxylate

  • Molecular FormulaC24H33NO5
  • Average mass415.522 Da
  • Monoisotopic mass415.235870 Da
  • ChemSpider ID4179403

More details:

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

3,5-Pyridinedicarboxylic acid, 4-(2-butoxyphenyl)-1,4-dihydro-1-(1-methylethyl)-, diethyl ester [ACD/Index Name]
4-(2-Butoxyphényl)-1-isopropyl-1,4-dihydro-3,5-pyridinedicarboxylate de diéthyle [French] [ACD/IUPAC Name]
Diethyl 4-(2-butoxyphenyl)-1-isopropyl-1,4-dihydro-3,5-pyridinedicarboxylate [ACD/IUPAC Name]
Diethyl 4-(2-butoxyphenyl)-1-isopropyl-1,4-dihydropyridine-3,5-dicarboxylate
Diethyl-4-(2-butoxyphenyl)-1-isopropyl-1,4-dihydro-3,5-pyridindicarboxylat [German] [ACD/IUPAC Name]
diethyl 4-(2-butoxyphenyl)-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
ethyl 4-(2-butoxyphenyl)-5-(ethoxycarbonyl)-1-(methylethyl)-1,4-dihydropyridine-3-carboxylate
MFCD03489517

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

Density: 1.1±0.1 g/cm3
Boiling Point: 506.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.7±3.0 kJ/mol
Flash Point: 260.4±30.1 °C
Index of Refraction: 1.525
Molar Refractivity: 115.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 4.55
ACD/LogD (pH 5.5): 4.75
ACD/BCF (pH 5.5): 2394.40
ACD/KOC (pH 5.5): 9087.45
ACD/LogD (pH 7.4): 4.76
ACD/BCF (pH 7.4): 2432.67
ACD/KOC (pH 7.4): 9232.72
Polar Surface Area: 65 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 40.7±3.0 dyne/cm
Molar Volume: 378.1±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) =  6.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-008  (Modified Grain method)
    Subcooled liquid VP: 3.53E-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):  0.01755
       log Kow used: 6.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.89402 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 :   7.12E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.863E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.02  (KowWin est)
  Log Kaw used:  -9.536  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.556
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9878
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4719  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6958  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5078
   Biowin6 (MITI Non-Linear Model):   0.2405
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0787
 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):  4.71E-005 Pa (3.53E-007 mm Hg)
  Log Koa (Koawin est  ): 15.556
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0637 
       Octanol/air (Koa) model:  883 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.697 
       Mackay model           :  0.836 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 164.3600 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.781 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): 0.767 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.644E+004
      Log Koc:  4.667 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.909E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.619  years  
  Kb Half-Life at pH 7:      56.190  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.939 (BCF = 8692)
       log Kow used: 6.02 (estimated)

 Volatilization from Water:
    Henry LC:  7.12E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.676E+008  hours   (6.984E+006 days)
    Half-Life from Model Lake : 1.829E+009  hours   (7.619E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.24  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.47  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       0.000111        1.38         1000       
   Water     3.21            900          1000       
   Soil      48.3            1.8e+003     1000       
   Sediment  48.5            8.1e+003     0          
     Persistence Time: 3.4e+003 hr

Click to predict properties on the Chemicalize site


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