ChemSpider 2D Image | Ethyl 2-[(1E,3E)-5-ethoxy-3-methyl-5-oxo-1,3-pentadien-1-yl]-1,3-dimethyl-4-oxo-2-cyclohexene-1-carboxylate | C19H26O5

Ethyl 2-[(1E,3E)-5-ethoxy-3-methyl-5-oxo-1,3-pentadien-1-yl]-1,3-dimethyl-4-oxo-2-cyclohexene-1-carboxylate

  • Molecular FormulaC19H26O5
  • Average mass334.407 Da
  • Monoisotopic mass334.178009 Da
  • ChemSpider ID4577795

  • Double-bond stereo - Double-bond stereo

More details:

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

2-[(1E,3E)-5-Éthoxy-3-méthyl-5-oxo-1,3-pentadién-1-yl]-1,3-diméthyl-4-oxo-2-cyclohexène-1-carboxylate d'éthyle [French] [ACD/IUPAC Name]
2-Cyclohexene-1-carboxylic acid, 2-(5-ethoxy-3-methyl-5-oxo-1,3-pentadienyl)-1,3-dimethyl-4-oxo-, ethyl ester, (E,E)-
2-Cyclohexene-1-carboxylic acid, 2-[(1E,3E)-5-ethoxy-3-methyl-5-oxo-1,3-pentadien-1-yl]-1,3-dimethyl-4-oxo-, ethyl ester [ACD/Index Name]
67192-51-2 [RN]
Ethyl 2-[(1E,3E)-5-ethoxy-3-methyl-5-oxo-1,3-pentadien-1-yl]-1,3-dimethyl-4-oxo-2-cyclohexene-1-carboxylate [ACD/IUPAC Name]
Ethyl-2-[(1E,3E)-5-ethoxy-3-methyl-5-oxo-1,3-pentadien-1-yl]-1,3-dimethyl-4-oxo-2-cyclohexen-1-carboxylat [German] [ACD/IUPAC Name]
3-Methyl-5-(2,6-dimethyl-3-oxo-6-ethoxycarbonylcyclohex-1-ene-1-yl)penta-2,4-dienoic acid ethyl ester(2E,4E)
Ethyl 2-[(1E,3E)-5-ethoxy-3-methyl-5-oxo-1,3-pentadienyl]-1,3-dimethyl-4-oxo-2-cyclohexene-1-carboxylate

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

Density: 1.1±0.1 g/cm3
Boiling Point: 446.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.5±3.0 kJ/mol
Flash Point: 193.5±28.8 °C
Index of Refraction: 1.531
Molar Refractivity: 92.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.03
ACD/LogD (pH 5.5): 3.84
ACD/BCF (pH 5.5): 486.59
ACD/KOC (pH 5.5): 2917.92
ACD/LogD (pH 7.4): 3.84
ACD/BCF (pH 7.4): 486.59
ACD/KOC (pH 7.4): 2917.92
Polar Surface Area: 70 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 42.4±3.0 dyne/cm
Molar Volume: 300.1±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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-006  (Modified Grain method)
    Subcooled liquid VP: 1.18E-005 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):  1.547
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.4785 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Esters
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.83E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.059E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -7.495  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.825
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7596
   Biowin2 (Non-Linear Model)     :   0.9858
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5060  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6475  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7490
   Biowin6 (MITI Non-Linear Model):   0.6250
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3528
 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):  0.00157 Pa (1.18E-005 mm Hg)
  Log Koa (Koawin est  ): 11.825
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00191 
       Octanol/air (Koa) model:  0.164 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0644 
       Mackay model           :  0.132 
       Octanol/air (Koa) model:  0.929 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 233.8574 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.549 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.402500 E-17 cm3/molecule-sec
      Half-Life =     0.179 Days (at 7E11 mol/cm3)
      Half-Life =      4.296 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  553.4
      Log Koc:  2.743 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.208E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.818  years  
  Kb Half-Life at pH 7:      18.182  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.633 (BCF = 429.2)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  7.83E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.367E+006  hours   (5.698E+004 days)
    Half-Life from Model Lake : 1.492E+007  hours   (6.216E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              46.89  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.44  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       0.00507         0.874        1000       
   Water     11.2            900          1000       
   Soil      83.1            1.8e+003     1000       
   Sediment  5.69            8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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