ChemSpider 2D Image | 4-[(2E)-3-(3,4-Dimethoxyphenyl)-2-propenoyl]phenyl 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate | C29H26O7

4-[(2E)-3-(3,4-Dimethoxyphenyl)-2-propenoyl]phenyl 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate

  • Molecular FormulaC29H26O7
  • Average mass486.513 Da
  • Monoisotopic mass486.167847 Da
  • ChemSpider ID4816978

  • Double-bond stereo - Double-bond stereo

More details:

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

3-Benzofurancarboxylic acid, 5-ethoxy-2-methyl-, 4-[(2E)-3-(3,4-dimethoxyphenyl)-1-oxo-2-propen-1-yl]phenyl ester [ACD/Index Name]
4-[(2E)-3-(3,4-Dimethoxyphenyl)-2-propenoyl]phenyl 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate [ACD/IUPAC Name]
4-[(2E)-3-(3,4-Dimethoxyphenyl)-2-propenoyl]phenyl-5-ethoxy-2-methyl-1-benzofuran-3-carboxylat [German] [ACD/IUPAC Name]
4-[(2E)-3-(3,4-Dimethoxyphenyl)prop-2-enoyl]phenyl 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate
5-Éthoxy-2-méthyl-1-benzofurane-3-carboxylate de 4-[(2E)-3-(3,4-diméthoxyphényl)-2-propenoyl]phényle [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 665.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.9±3.0 kJ/mol
Flash Point: 356.3±31.5 °C
Index of Refraction: 1.618
Molar Refractivity: 138.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.82
ACD/LogD (pH 5.5): 5.57
ACD/BCF (pH 5.5): 10053.79
ACD/KOC (pH 5.5): 25495.14
ACD/LogD (pH 7.4): 5.57
ACD/BCF (pH 7.4): 10053.79
ACD/KOC (pH 7.4): 25495.14
Polar Surface Area: 84 Å2
Polarizability: 54.9±0.5 10-24cm3
Surface Tension: 46.9±3.0 dyne/cm
Molar Volume: 394.9±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):  598.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.26E-013  (Modified Grain method)
    Subcooled liquid VP: 8.05E-011 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):  0.006319
       log Kow used: 6.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.001943 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.290E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.02  (KowWin est)
  Log Kaw used:  -12.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.196
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1473
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9925  (months      )
   Biowin4 (Primary Survey Model) :   3.5154  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4986
   Biowin6 (MITI Non-Linear Model):   0.0981
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5358
 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):  1.07E-008 Pa (8.05E-011 mm Hg)
  Log Koa (Koawin est  ): 18.196
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  280 
       Octanol/air (Koa) model:  3.85E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 174.7821 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 177.4421 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.734 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.723 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.113E+006
      Log Koc:  6.047 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.578E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.083  days   
  Kb Half-Life at pH 7:      50.826  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.095 (BCF = 1244)
       log Kow used: 6.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.923E+010  hours   (3.301E+009 days)
    Half-Life from Model Lake : 8.643E+011  hours   (3.601E+010 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       0.000783        1.39         1000       
   Water     2.38            1.44e+003    1000       
   Soil      49.4            2.88e+003    1000       
   Sediment  48.2            1.3e+004     0          
     Persistence Time: 5.17e+003 hr

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