ChemSpider 2D Image | Ethyl 5-(2-furoyloxy)-2-(4-methoxyphenyl)-1-benzofuran-3-carboxylate | C23H18O7

Ethyl 5-(2-furoyloxy)-2-(4-methoxyphenyl)-1-benzofuran-3-carboxylate

  • Molecular FormulaC23H18O7
  • Average mass406.385 Da
  • Monoisotopic mass406.105255 Da
  • ChemSpider ID1113341

More details:

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

3-Benzofurancarboxylic acid, 5-[(2-furanylcarbonyl)oxy]-2-(4-methoxyphenyl)-, ethyl ester [ACD/Index Name]
5-(2-Furoyloxy)-2-(4-méthoxyphényl)-1-benzofurane-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-(2-furoyloxy)-2-(4-methoxyphenyl)-1-benzofuran-3-carboxylate [ACD/IUPAC Name]
Ethyl-5-(2-furoyloxy)-2-(4-methoxyphenyl)-1-benzofuran-3-carboxylat [German] [ACD/IUPAC Name]
3-(ethoxycarbonyl)-2-(4-methoxyphenyl)benzo[b]furan-5-yl furan-2-carboxylate
385420-37-1 [RN]
5-(Furan-2-carbonyloxy)-2-(4-methoxy-phenyl)-benzofuran-3-carboxylic acid ethyl ester
ethyl 5-((furan-2-carbonyl)oxy)-2-(4-methoxyphenyl)benzofuran-3-carboxylate
ethyl 5-(furan-2-carbonyloxy)-2-(4-methoxyphenyl)-1-benzofuran-3-carboxylate
ethyl 5-[(furan-2-ylcarbonyl)oxy]-2-(4-methoxyphenyl)-1-benzofuran-3-carboxylate
More...

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

ZINC01159699 [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: 574.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.0±3.0 kJ/mol
    Flash Point: 301.1±30.1 °C
    Index of Refraction: 1.599
    Molar Refractivity: 108.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.77
    ACD/LogD (pH 5.5): 4.88
    ACD/BCF (pH 5.5): 3031.23
    ACD/KOC (pH 5.5): 10807.82
    ACD/LogD (pH 7.4): 4.88
    ACD/BCF (pH 7.4): 3031.23
    ACD/KOC (pH 7.4): 10807.82
    Polar Surface Area: 88 Å2
    Polarizability: 42.8±0.5 10-24cm3
    Surface Tension: 47.7±3.0 dyne/cm
    Molar Volume: 316.2±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) =  4.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.93E-010  (Modified Grain method)
    Subcooled liquid VP: 2.04E-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):  0.1886
       log Kow used: 4.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.21528 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.85E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.307E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.88  (KowWin est)
  Log Kaw used:  -8.703  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.583
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0343
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5234  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7964  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5182
   Biowin6 (MITI Non-Linear Model):   0.2105
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2703
 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):  2.72E-006 Pa (2.04E-008 mm Hg)
  Log Koa (Koawin est  ): 13.583
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1 
       Octanol/air (Koa) model:  9.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.5489 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.988 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.337E+005
      Log Koc:  5.126 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.107E+000  L/mol-sec
  Kb Half-Life at pH 8:       7.246  days   
  Kb Half-Life at pH 7:      72.462  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.061 (BCF = 1150)
       log Kow used: 4.88 (estimated)

 Volatilization from Water:
    Henry LC:  4.85E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.434E+007  hours   (1.014E+006 days)
    Half-Life from Model Lake : 2.655E+008  hours   (1.106E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              73.54  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.89  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       0.0153          3.98         1000       
   Water     9.15            900          1000       
   Soil      74.7            1.8e+003     1000       
   Sediment  16.1            8.1e+003     0          
     Persistence Time: 2.02e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement