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Search term: MF = 'C_{26}H_{22}O_{6}'
ChemSpider 2D Image | MFCD02167203 | C26H22O6

MFCD02167203

  • Molecular FormulaC26H22O6
  • Average mass430.449 Da
  • Monoisotopic mass430.141632 Da
  • ChemSpider ID855744

More details:

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

3-Benzofurancarboxylic acid, 5-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-phenyl-, ethyl ester [ACD/Index Name]
5-[2-(4-Méthoxyphényl)-2-oxoéthoxy]-2-phényl-1-benzofurane-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
ETHYL 5-(2-(4-METHOXYPHENYL)-2-OXOETHOXY)-2-PHENYL-1-BENZOFURAN-3-CARBOXYLATE
Ethyl 5-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-phenyl-1-benzofuran-3-carboxylate [ACD/IUPAC Name]
Ethyl-5-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-phenyl-1-benzofuran-3-carboxylat [German] [ACD/IUPAC Name]
MFCD02167203
308298-09-1 [RN]
5-[2-(4-Methoxy-phenyl)-2-oxo-ethoxy]-2-phenyl-benzofuran-3-carboxylic acid ethyl ester
ethyl 5-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-phenylbenzo[b]furan-3-carboxylate

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

BIM-0002699.P001 [DBID]
CBMicro_002724 [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: 617.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.6±3.0 kJ/mol
    Flash Point: 327.2±31.5 °C
    Index of Refraction: 1.604
    Molar Refractivity: 120.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.86
    ACD/LogD (pH 5.5): 5.52
    ACD/BCF (pH 5.5): 9245.76
    ACD/KOC (pH 5.5): 24011.08
    ACD/LogD (pH 7.4): 5.52
    ACD/BCF (pH 7.4): 9245.76
    ACD/KOC (pH 7.4): 24011.08
    Polar Surface Area: 75 Å2
    Polarizability: 47.7±0.5 10-24cm3
    Surface Tension: 47.1±3.0 dyne/cm
    Molar Volume: 350.0±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) =  5.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.2E-012  (Modified Grain method)
    Subcooled liquid VP: 7.07E-010 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):  0.03066
       log Kow used: 5.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.019065 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.911E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.63  (KowWin est)
  Log Kaw used:  -10.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.962
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1155
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2714  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5926  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4817
   Biowin6 (MITI Non-Linear Model):   0.1629
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0621
 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):  9.43E-008 Pa (7.07E-010 mm Hg)
  Log Koa (Koawin est  ): 15.962
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  31.8 
       Octanol/air (Koa) model:  2.25E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.4457 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.992 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.191E+005
      Log Koc:  5.076 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.797 (BCF = 626)
       log Kow used: 5.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.066E+009  hours   (4.44E+007 days)
    Half-Life from Model Lake : 1.162E+010  hours   (4.843E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              89.71  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.96  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       0.00939         3.98         1000       
   Water     4.94            900          1000       
   Soil      54.9            1.8e+003     1000       
   Sediment  40.2            8.1e+003     0          
     Persistence Time: 2.79e+003 hr

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