ChemSpider 2D Image | Ethyl 5-[(2-methoxybenzoyl)oxy]-2-phenyl-1-benzofuran-3-carboxylate | C25H20O6

Ethyl 5-[(2-methoxybenzoyl)oxy]-2-phenyl-1-benzofuran-3-carboxylate

  • Molecular FormulaC25H20O6
  • Average mass416.423 Da
  • Monoisotopic mass416.125977 Da
  • ChemSpider ID2832262

More details:

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

3-Benzofurancarboxylic acid, 5-[(2-methoxybenzoyl)oxy]-2-phenyl-, ethyl ester [ACD/Index Name]
5-[(2-Méthoxybenzoyl)oxy]-2-phényl-1-benzofurane-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-[(2-methoxybenzoyl)oxy]-2-phenyl-1-benzofuran-3-carboxylate [ACD/IUPAC Name]
Ethyl-5-[(2-methoxybenzoyl)oxy]-2-phenyl-1-benzofuran-3-carboxylat [German] [ACD/IUPAC Name]
3-(ethoxycarbonyl)-2-phenylbenzo[b]furan-5-yl 2-methoxybenzoate
301682-62-2 [RN]
5-(2-Methoxy-benzoyloxy)-2-phenyl-benzofuran-3-carboxylic acid ethyl ester
ethyl 5-(2-methoxybenzoyl)oxy-2-phenyl-1-benzofuran-3-carboxylate
ethyl 5-[(2-methoxyphenyl)carbonyloxy]-2-phenyl-1-benzofuran-3-carboxylate
ethyl 5-{[(2-methoxyphenyl)carbonyl]oxy}-2-phenyl-1-benzofuran-3-carboxylate

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

ChemDiv1_009653 [DBID]
ZINC04158670 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 599.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.2±3.0 kJ/mol
    Flash Point: 316.1±30.1 °C
    Index of Refraction: 1.611
    Molar Refractivity: 115.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.89
    ACD/LogD (pH 5.5): 5.61
    ACD/BCF (pH 5.5): 10870.67
    ACD/KOC (pH 5.5): 26961.33
    ACD/LogD (pH 7.4): 5.61
    ACD/BCF (pH 7.4): 10870.67
    ACD/KOC (pH 7.4): 26961.33
    Polar Surface Area: 75 Å2
    Polarizability: 45.9±0.5 10-24cm3
    Surface Tension: 47.9±3.0 dyne/cm
    Molar Volume: 333.4±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) =  5.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.23E-011  (Modified Grain method)
    Subcooled liquid VP: 6.26E-009 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):  0.02906
       log Kow used: 5.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.020189 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.86E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.363E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.76  (KowWin est)
  Log Kaw used:  -8.702  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.462
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1577
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5232  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7869  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5048
   Biowin6 (MITI Non-Linear Model):   0.2024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2977
 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):  8.35E-007 Pa (6.26E-009 mm Hg)
  Log Koa (Koawin est  ): 14.462
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.59 
       Octanol/air (Koa) model:  71.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.2572 E-12 cm3/molecule-sec
      Half-Life =     0.303 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.516E+005
      Log Koc:  5.401 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.458E-001  L/mol-sec
  Kb Half-Life at pH 8:      17.995  days   
  Kb Half-Life at pH 7:     179.948  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.737 (BCF = 5452)
       log Kow used: 5.76 (estimated)

 Volatilization from Water:
    Henry LC:  4.86E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.458E+007  hours   (1.024E+006 days)
    Half-Life from Model Lake : 2.682E+008  hours   (1.117E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              90.80  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.04  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       0.0298          7.28         1000       
   Water     4.42            900          1000       
   Soil      50.5            1.8e+003     1000       
   Sediment  45.1            8.1e+003     0          
     Persistence Time: 2.84e+003 hr

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