ChemSpider 2D Image | Ethyl 5-{[5-(methoxycarbonyl)-2-methyl-3-furyl]methoxy}-2-phenyl-1-benzofuran-3-carboxylate | C25H22O7

Ethyl 5-{[5-(methoxycarbonyl)-2-methyl-3-furyl]methoxy}-2-phenyl-1-benzofuran-3-carboxylate

  • Molecular FormulaC25H22O7
  • Average mass434.438 Da
  • Monoisotopic mass434.136566 Da
  • ChemSpider ID3048833

More details:

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

3-Benzofurancarboxylic acid, 5-[[5-(methoxycarbonyl)-2-methyl-3-furanyl]methoxy]-2-phenyl-, ethyl ester [ACD/Index Name]
5-{[5-(Méthoxycarbonyl)-2-méthyl-3-furyl]méthoxy}-2-phényl-1-benzofurane-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-{[5-(methoxycarbonyl)-2-methyl-3-furyl]methoxy}-2-phenyl-1-benzofuran-3-carboxylate [ACD/IUPAC Name]
Ethyl-5-{[5-(methoxycarbonyl)-2-methyl-3-furyl]methoxy}-2-phenyl-1-benzofuran-3-carboxylat [German] [ACD/IUPAC Name]
300557-09-9 [RN]
5-(5-Methoxycarbonyl-2-methyl-furan-3-ylmethoxy)-2-phenyl-benzofuran-3-carboxylic acid ethyl ester
ethyl 5-((5-(methoxycarbonyl)-2-methylfuran-3-yl)methoxy)-2-phenylbenzofuran-3-carboxylate
ETHYL 5-[(5-METHOXYCARBONYL-2-METHYLFURAN-3-YL)METHOXY]-2-PHENYL-1-BENZOFURAN-3-CARBOXYLATE
ethyl 5-{[5-(methoxycarbonyl)-2-methylfuran-3-yl]methoxy}-2-phenyl-1-benzofuran-3-carboxylate
methyl 4-{[3-(ethoxycarbonyl)-2-phenylbenzo[b]furan-5-yloxy]methyl}-5-methylfuran-2-carboxylate
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 596.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.9±3.0 kJ/mol
    Flash Point: 314.8±30.1 °C
    Index of Refraction: 1.591
    Molar Refractivity: 117.5±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.59
    ACD/LogD (pH 5.5): 5.31
    ACD/BCF (pH 5.5): 6417.15
    ACD/KOC (pH 5.5): 18487.88
    ACD/LogD (pH 7.4): 5.31
    ACD/BCF (pH 7.4): 6417.15
    ACD/KOC (pH 7.4): 18487.88
    Polar Surface Area: 88 Å2
    Polarizability: 46.6±0.5 10-24cm3
    Surface Tension: 46.6±3.0 dyne/cm
    Molar Volume: 347.7±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) =  5.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.62E-011  (Modified Grain method)
    Subcooled liquid VP: 5.23E-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):  0.01635
       log Kow used: 5.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.019935 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.615E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.92  (KowWin est)
  Log Kaw used:  -9.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.240
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2037
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4086  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6923  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4123
   Biowin6 (MITI Non-Linear Model):   0.1121
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2049
 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):  6.97E-007 Pa (5.23E-009 mm Hg)
  Log Koa (Koawin est  ): 15.240
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.3 
       Octanol/air (Koa) model:  427 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.0769 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.756 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.076E+005
      Log Koc:  5.610 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.425E-001  L/mol-sec
  Kb Half-Life at pH 8:      56.287  days   
  Kb Half-Life at pH 7:       1.541  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.860 (BCF = 7246)
       log Kow used: 5.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.043E+008  hours   (4.346E+006 days)
    Half-Life from Model Lake : 1.138E+009  hours   (4.741E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              91.78  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.01  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       0.0098          3.51         1000       
   Water     3.68            900          1000       
   Soil      48.1            1.8e+003     1000       
   Sediment  48.2            8.1e+003     0          
     Persistence Time: 3.11e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement