ChemSpider 2D Image | MFCD02167143 | C21H16O6

MFCD02167143

  • Molecular FormulaC21H16O6
  • Average mass364.348 Da
  • Monoisotopic mass364.094696 Da
  • ChemSpider ID2166044

More details:

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

1-Benzofurane-2-carboxylate de 3-(éthoxycarbonyl)-2-méthyl-1-benzofuran-5-yle [French] [ACD/IUPAC Name]
2-Benzofurancarboxylic acid, 3-(ethoxycarbonyl)-2-methyl-5-benzofuranyl ester [ACD/Index Name]
3-(Ethoxycarbonyl)-2-methyl-1-benzofuran-5-yl 1-benzofuran-2-carboxylate [ACD/IUPAC Name]
3-(Ethoxycarbonyl)-2-methyl-1-benzofuran-5-yl-1-benzofuran-2-carboxylat [German] [ACD/IUPAC Name]
MFCD02167143
3-(ethoxycarbonyl)-2-methylbenzo[b]furan-5-yl benzo[d]furan-2-carboxylate
3-(ethoxycarbonyl)-2-methylbenzofuran-5-yl benzofuran-2-carboxylate
305852-82-8 [RN]
5-(Benzofuran-2-carbonyloxy)-2-methyl-benzofuran-3-carboxylic acid ethyl ester
ethyl 5-(1-benzofuran-2-carbonyloxy)-2-methyl-1-benzofuran-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0003369.P001 [DBID]
CBMicro_003273 [DBID]
ZINC03902783 [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: 508.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.8±3.0 kJ/mol
    Flash Point: 261.1±28.7 °C
    Index of Refraction: 1.636
    Molar Refractivity: 99.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.09
    ACD/LogD (pH 5.5): 4.54
    ACD/BCF (pH 5.5): 1664.88
    ACD/KOC (pH 5.5): 7038.22
    ACD/LogD (pH 7.4): 4.54
    ACD/BCF (pH 7.4): 1664.88
    ACD/KOC (pH 7.4): 7038.22
    Polar Surface Area: 79 Å2
    Polarizability: 39.4±0.5 10-24cm3
    Surface Tension: 51.4±3.0 dyne/cm
    Molar Volume: 277.3±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) =  4.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.39E-009  (Modified Grain method)
    Subcooled liquid VP: 1.99E-007 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):  0.03374
       log Kow used: 4.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.57457 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.238E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.76  (KowWin est)
  Log Kaw used:  -7.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.088
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9771
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5996  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7114  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4727
   Biowin6 (MITI Non-Linear Model):   0.2005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0090
 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):  2.65E-005 Pa (1.99E-007 mm Hg)
  Log Koa (Koawin est  ): 12.088
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.113 
       Octanol/air (Koa) model:  0.301 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.803 
       Mackay model           :  0.9 
       Octanol/air (Koa) model:  0.96 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.4978 E-12 cm3/molecule-sec
      Half-Life =     0.208 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.492 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.852 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.94E+004
      Log Koc:  4.951 

 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 = 2.967 (BCF = 926.6)
       log Kow used: 4.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.718E+005  hours   (4.049E+004 days)
    Half-Life from Model Lake :  1.06E+007  hours   (4.417E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              68.67  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    68.06  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       0.0359          4.98         1000       
   Water     10.1            900          1000       
   Soil      76.2            1.8e+003     1000       
   Sediment  13.6            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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