ChemSpider 2D Image | Diethyl 2,6-dimethyl-4-(2-{(1Z)-3-[(2-methyl-2-propanyl)oxy]-3-oxo-1-propen-1-yl}phenyl)-1,4-dihydro-3,5-pyridinedicarboxylate | C26H33NO6

Diethyl 2,6-dimethyl-4-(2-{(1Z)-3-[(2-methyl-2-propanyl)oxy]-3-oxo-1-propen-1-yl}phenyl)-1,4-dihydro-3,5-pyridinedicarboxylate

  • Molecular FormulaC26H33NO6
  • Average mass455.543 Da
  • Monoisotopic mass455.230774 Da
  • ChemSpider ID10444482

  • Double-bond stereo - Double-bond stereo

More details:

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

2,6-Diméthyl-4-(2-{(1Z)-3-[(2-méthyl-2-propanyl)oxy]-3-oxo-1-propén-1-yl}phényl)-1,4-dihydro-3,5-pyridinedicarboxylate de diéthyle [French] [ACD/IUPAC Name]
3,5-Pyridinedicarboxylic acid, 4-[2-[(1Z)-3-(1,1-dimethylethoxy)-3-oxo-1-propen-1-yl]phenyl]-1,4-dihydro-2,6-dimethyl-, diethyl ester [ACD/Index Name]
Diethyl 2,6-dimethyl-4-(2-{(1Z)-3-[(2-methyl-2-propanyl)oxy]-3-oxo-1-propen-1-yl}phenyl)-1,4-dihydro-3,5-pyridinedicarboxylate [ACD/IUPAC Name]
Diethyl-2,6-dimethyl-4-(2-{(1Z)-3-[(2-methyl-2-propanyl)oxy]-3-oxo-1-propen-1-yl}phenyl)-1,4-dihydro-3,5-pyridindicarboxylat [German] [ACD/IUPAC Name]
(Z)-4-[2-[3-(1,1-Dimethylethoxy)-3-oxo-1-propenyl]phenyl]-1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylic acid diethyl ester
(Z)-Diethyl 4-(2-(3-(tert-butoxy)-3-oxoprop-1-en-1-yl)phenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
103890-78-4 [RN]
103890-79-5 [RN]
3,5-diethyl 4-{2-[(1Z)-3-(tert-butoxy)-3-oxoprop-1-en-1-yl]phenyl}-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CIS LACIDIPINE
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 558.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.1±3.0 kJ/mol
    Flash Point: 291.5±30.1 °C
    Index of Refraction: 1.540
    Molar Refractivity: 126.8±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 5.49
    ACD/LogD (pH 5.5): 5.25
    ACD/BCF (pH 5.5): 5779.37
    ACD/KOC (pH 5.5): 17137.98
    ACD/LogD (pH 7.4): 5.25
    ACD/BCF (pH 7.4): 5797.27
    ACD/KOC (pH 7.4): 17191.05
    Polar Surface Area: 91 Å2
    Polarizability: 50.3±0.5 10-24cm3
    Surface Tension: 40.7±3.0 dyne/cm
    Molar Volume: 404.0±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) =  5.39
    Log Kow (Exper. database match) =  5.20
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-010  (Modified Grain method)
    Subcooled liquid VP: 1.84E-008 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):  0.5073
       log Kow used: 5.20 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3818 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 :   5.87E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.552E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.20  (exp database)
  Log Kaw used:  -11.620  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.820
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0778
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3506  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6987  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6262
   Biowin6 (MITI Non-Linear Model):   0.2014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0795
 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):  2.45E-006 Pa (1.84E-008 mm Hg)
  Log Koa (Koawin est  ): 16.820
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22 
       Octanol/air (Koa) model:  1.62E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.3263 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 141.9863 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.921 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.904 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    15.837500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    16.887499 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.737 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.629 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.916E+005
      Log Koc:  5.996 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.231E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.668  years  
  Kb Half-Life at pH 7:      26.684  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.304 (BCF = 2014)
       log Kow used: 5.20 (expkow database)

 Volatilization from Water:
    Henry LC:  5.87E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.129E+010  hours   (8.87E+008 days)
    Half-Life from Model Lake : 2.322E+011  hours   (9.677E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              83.11  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.40  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       2.21e-005       0.894        1000       
   Water     7.1             900          1000       
   Soil      68              1.8e+003     1000       
   Sediment  24.9            8.1e+003     0          
     Persistence Time: 2.42e+003 hr

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