ChemSpider 2D Image | Ethyl 5-ethoxy-2-(4-methoxyphenyl)-1-benzofuran-3-carboxylate | C20H20O5

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

  • Molecular FormulaC20H20O5
  • Average mass340.370 Da
  • Monoisotopic mass340.131073 Da
  • ChemSpider ID824159

More details:

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

3-Benzofurancarboxylic acid, 5-ethoxy-2-(4-methoxyphenyl)-, ethyl ester [ACD/Index Name]
5-Éthoxy-2-(4-méthoxyphényl)-1-benzofurane-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-ethoxy-2-(4-methoxyphenyl)-1-benzofuran-3-carboxylate [ACD/IUPAC Name]
Ethyl-5-ethoxy-2-(4-methoxyphenyl)-1-benzofuran-3-carboxylat [German] [ACD/IUPAC Name]
384802-71-5 [RN]
5-Ethoxy-2-(4-methoxy-phenyl)-benzofuran-3-carboxylic acid ethyl ester
ethyl 5-ethoxy-2-(4-methoxyphenyl)benzo[b]furan-3-carboxylate
ethyl 5-ethoxy-2-(4-methoxyphenyl)benzofuran-3-carboxylate
MFCD03284552

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

ZINC00547552 [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: 490.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.7±3.0 kJ/mol
    Flash Point: 250.7±28.7 °C
    Index of Refraction: 1.570
    Molar Refractivity: 95.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.05
    ACD/LogD (pH 5.5): 4.55
    ACD/BCF (pH 5.5): 1677.32
    ACD/KOC (pH 5.5): 7075.84
    ACD/LogD (pH 7.4): 4.55
    ACD/BCF (pH 7.4): 1677.32
    ACD/KOC (pH 7.4): 7075.84
    Polar Surface Area: 58 Å2
    Polarizability: 37.8±0.5 10-24cm3
    Surface Tension: 41.2±3.0 dyne/cm
    Molar Volume: 290.5±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) =  5.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.69E-009  (Modified Grain method)
    Subcooled liquid VP: 3.61E-007 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):  0.2184
       log Kow used: 5.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1191 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.782E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.28  (KowWin est)
  Log Kaw used:  -7.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.464
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0235
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4709  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7399  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5913
   Biowin6 (MITI Non-Linear Model):   0.3892
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5092
 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):  4.81E-005 Pa (3.61E-007 mm Hg)
  Log Koa (Koawin est  ): 12.464
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0623 
       Octanol/air (Koa) model:  0.714 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.692 
       Mackay model           :  0.833 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.7183 E-12 cm3/molecule-sec
      Half-Life =     0.182 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.186 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.763 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.167E+004
      Log Koc:  4.501 

 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 = 3.367 (BCF = 2328)
       log Kow used: 5.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.751E+005  hours   (2.813E+004 days)
    Half-Life from Model Lake : 7.365E+006  hours   (3.069E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              84.79  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    84.07  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       0.0258          4.37         1000       
   Water     7.2             900          1000       
   Soil      63              1.8e+003     1000       
   Sediment  29.8            8.1e+003     0          
     Persistence Time: 2.25e+003 hr

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