ChemSpider 2D Image | MFCD01954957 | C25H20O5

MFCD01954957

  • Molecular FormulaC25H20O5
  • Average mass400.423 Da
  • Monoisotopic mass400.131073 Da
  • ChemSpider ID1285299

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

3-Benzofurancarboxylic acid, 5-[(2-methylbenzoyl)oxy]-2-phenyl-, ethyl ester [ACD/Index Name]
5-(2-METHYL-BENZOYLOXY)-2-PHENYL-BENZOFURAN-3-CARBOXYLIC ACID ETHYL ESTER
5-[(2-Méthylbenzoyl)oxy]-2-phényl-1-benzofurane-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-[(2-methylbenzoyl)oxy]-2-phenyl-1-benzofuran-3-carboxylate [ACD/IUPAC Name]
Ethyl-5-[(2-methylbenzoyl)oxy]-2-phenyl-1-benzofuran-3-carboxylat [German] [ACD/IUPAC Name]
MFCD01954957
3-(ethoxycarbonyl)-2-phenylbenzo[b]furan-5-yl 2-methylbenzoate
307551-68-4 [RN]
ethyl 5-((2-methylbenzoyl)oxy)-2-phenylbenzofuran-3-carboxylate
ethyl 5-(2-methylbenzoyl)oxy-2-phenyl-1-benzofuran-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01797674 [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: 581.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.9±3.0 kJ/mol
    Flash Point: 305.3±30.1 °C
    Index of Refraction: 1.616
    Molar Refractivity: 113.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.62
    ACD/LogD (pH 5.5): 6.30
    ACD/BCF (pH 5.5): 36030.93
    ACD/KOC (pH 5.5): 63569.93
    ACD/LogD (pH 7.4): 6.30
    ACD/BCF (pH 7.4): 36030.93
    ACD/KOC (pH 7.4): 63569.93
    Polar Surface Area: 66 Å2
    Polarizability: 45.1±0.5 10-24cm3
    Surface Tension: 48.2±3.0 dyne/cm
    Molar Volume: 325.7±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) =  6.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56E-010  (Modified Grain method)
    Subcooled liquid VP: 1.27E-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):  0.0146
       log Kow used: 6.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.012306 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.06E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.630E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.23  (KowWin est)
  Log Kaw used:  -7.431  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.661
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0880
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5418  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6643  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3982
   Biowin6 (MITI Non-Linear Model):   0.1252
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1725
 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):  1.69E-006 Pa (1.27E-008 mm Hg)
  Log Koa (Koawin est  ): 13.661
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77 
       Octanol/air (Koa) model:  11.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.6010 E-12 cm3/molecule-sec
      Half-Life =     0.546 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.548 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.726E+005
      Log Koc:  5.758 

 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 = 4.096 (BCF = 1.247e+004)
       log Kow used: 6.23 (estimated)

 Volatilization from Water:
    Henry LC:  9.06E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.293E+006  hours   (5.388E+004 days)
    Half-Life from Model Lake : 1.411E+007  hours   (5.878E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.92  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.15  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       0.0886          13.1         1000       
   Water     2.93            900          1000       
   Soil      39.8            1.8e+003     1000       
   Sediment  57.2            8.1e+003     0          
     Persistence Time: 3.11e+003 hr

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