ChemSpider 2D Image | Ethyl 3-({[(2E)-3-(1,3-benzodioxol-5-yl)-2-propenoyl]oxy}methyl)-1-benzofuran-2-carboxylate | C22H18O7

Ethyl 3-({[(2E)-3-(1,3-benzodioxol-5-yl)-2-propenoyl]oxy}methyl)-1-benzofuran-2-carboxylate

  • Molecular FormulaC22H18O7
  • Average mass394.374 Da
  • Monoisotopic mass394.105255 Da
  • ChemSpider ID6815058

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Benzofurancarboxylic acid, 3-[[[(2E)-3-(1,3-benzodioxol-5-yl)-1-oxo-2-propen-1-yl]oxy]methyl]-, ethyl ester [ACD/Index Name]
3-({[(2E)-3-(1,3-Benzodioxol-5-yl)-2-propenoyl]oxy}méthyl)-1-benzofurane-2-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 3-({[(2E)-3-(1,3-benzodioxol-5-yl)-2-propenoyl]oxy}methyl)-1-benzofuran-2-carboxylate [ACD/IUPAC Name]
Ethyl-3-({[(2E)-3-(1,3-benzodioxol-5-yl)-2-propenoyl]oxy}methyl)-1-benzofuran-2-carboxylat [German] [ACD/IUPAC Name]

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

ZINC07421703 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 556.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.8±3.0 kJ/mol
Flash Point: 290.4±30.1 °C
Index of Refraction: 1.640
Molar Refractivity: 105.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.61
ACD/LogD (pH 5.5): 4.02
ACD/BCF (pH 5.5): 671.46
ACD/KOC (pH 5.5): 3674.39
ACD/LogD (pH 7.4): 4.02
ACD/BCF (pH 7.4): 671.46
ACD/KOC (pH 7.4): 3674.39
Polar Surface Area: 84 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 56.4±3.0 dyne/cm
Molar Volume: 293.6±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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-009  (Modified Grain method)
    Subcooled liquid VP: 7.05E-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):  4.427
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.984 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.00E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.723E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -8.434  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.804
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2134
   Biowin2 (Non-Linear Model)     :   0.2156
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5907  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7172  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3069
   Biowin6 (MITI Non-Linear Model):   0.0475
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2650
 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):  9.4E-006 Pa (7.05E-008 mm Hg)
  Log Koa (Koawin est  ): 11.804
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.319 
       Octanol/air (Koa) model:  0.156 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.92 
       Mackay model           :  0.962 
       Octanol/air (Koa) model:  0.926 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 238.7869 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.538 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.360000 E-17 cm3/molecule-sec
      Half-Life =     0.214 Days (at 7E11 mol/cm3)
      Half-Life =      5.131 Hrs
   Fraction sorbed to airborne particulates (phi): 0.941 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  609.3
      Log Koc:  2.785 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.734E-002  L/mol-sec
  Kb Half-Life at pH 8:     119.119  days   
  Kb Half-Life at pH 7:       3.261  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.892 (BCF = 77.96)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  9E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.292E+007  hours   (5.383E+005 days)
    Half-Life from Model Lake : 1.409E+008  hours   (5.872E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              10.40  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.23  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       0.00865         0.889        1000       
   Water     13.2            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  0.706           8.1e+003     0          
     Persistence Time: 1.58e+003 hr

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