ChemSpider 2D Image | Ethyl 5-[(3-cyclopentylpropanoyl)oxy]-2-(4-methoxyphenyl)-1-benzofuran-3-carboxylate | C26H28O6

Ethyl 5-[(3-cyclopentylpropanoyl)oxy]-2-(4-methoxyphenyl)-1-benzofuran-3-carboxylate

  • Molecular FormulaC26H28O6
  • Average mass436.497 Da
  • Monoisotopic mass436.188599 Da
  • ChemSpider ID4297380

More details:

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

3-Benzofurancarboxylic acid, 5-(3-cyclopentyl-1-oxopropoxy)-2-(4-methoxyphenyl)-, ethyl ester [ACD/Index Name]
5-[(3-Cyclopentylpropanoyl)oxy]-2-(4-méthoxyphényl)-1-benzofurane-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-[(3-cyclopentylpropanoyl)oxy]-2-(4-methoxyphenyl)-1-benzofuran-3-carboxylate [ACD/IUPAC Name]
Ethyl-5-[(3-cyclopentylpropanoyl)oxy]-2-(4-methoxyphenyl)-1-benzofuran-3-carboxylat [German] [ACD/IUPAC Name]
3-(ethoxycarbonyl)-2-(4-methoxyphenyl)benzo[b]furan-5-yl 3-cyclopentylpropanoate
384374-10-1 [RN]
5-(3-Cyclopentyl-propionyloxy)-2-(4-methoxy-phenyl)-benzofuran-3-carboxylic acid ethyl ester
ethyl 5-(3-cyclopentylpropanoyloxy)-2-(4-methoxyphenyl)-1-benzofuran-3-carboxylate

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 584.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.3±3.0 kJ/mol
    Flash Point: 307.2±30.1 °C
    Index of Refraction: 1.570
    Molar Refractivity: 121.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 6.50
    ACD/LogD (pH 5.5): 6.15
    ACD/BCF (pH 5.5): 27595.08
    ACD/KOC (pH 5.5): 52520.90
    ACD/LogD (pH 7.4): 6.15
    ACD/BCF (pH 7.4): 27595.08
    ACD/KOC (pH 7.4): 52520.90
    Polar Surface Area: 75 Å2
    Polarizability: 48.0±0.5 10-24cm3
    Surface Tension: 44.7±3.0 dyne/cm
    Molar Volume: 368.9±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) =  7.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.8E-011  (Modified Grain method)
    Subcooled liquid VP: 5.84E-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):  0.00167
       log Kow used: 7.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0031196 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.92E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.339E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.07  (KowWin est)
  Log Kaw used:  -7.616  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.686
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0200
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4568  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7530  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5942
   Biowin6 (MITI Non-Linear Model):   0.2940
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1680
 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):  7.79E-007 Pa (5.84E-009 mm Hg)
  Log Koa (Koawin est  ): 14.686
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.85 
       Octanol/air (Koa) model:  119 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.3265 E-12 cm3/molecule-sec
      Half-Life =     0.303 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.633 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  4.454E+005
      Log Koc:  5.649 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.149E-001  L/mol-sec
  Kb Half-Life at pH 8:      11.221  days   
  Kb Half-Life at pH 7:     112.207  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.718 (BCF = 5.22e+004)
       log Kow used: 7.07 (estimated)

 Volatilization from Water:
    Henry LC:  5.92E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.066E+006  hours   (8.61E+004 days)
    Half-Life from Model Lake : 2.254E+007  hours   (9.392E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.87  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.10  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       0.0644          7.27         1000       
   Water     1.98            900          1000       
   Soil      33.4            1.8e+003     1000       
   Sediment  64.5            8.1e+003     0          
     Persistence Time: 3.34e+003 hr

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