ChemSpider 2D Image | Ethyl 5-(2-ethoxy-2-oxoethoxy)-2-(4-methoxyphenyl)-1-benzofuran-3-carboxylate | C22H22O7

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

  • Molecular FormulaC22H22O7
  • Average mass398.406 Da
  • Monoisotopic mass398.136566 Da
  • ChemSpider ID1257689

More details:

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

3-Benzofurancarboxylic acid, 5-(2-ethoxy-2-oxoethoxy)-2-(4-methoxyphenyl)-, ethyl ester [ACD/Index Name]
5-(2-Éthoxy-2-oxoéthoxy)-2-(4-méthoxyphényl)-1-benzofurane-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-(2-ethoxy-2-oxoethoxy)-2-(4-methoxyphenyl)-1-benzofuran-3-carboxylate [ACD/IUPAC Name]
Ethyl-5-(2-ethoxy-2-oxoethoxy)-2-(4-methoxyphenyl)-1-benzofuran-3-carboxylat [German] [ACD/IUPAC Name]
384373-03-9 [RN]
5-Ethoxycarbonylmethoxy-2-(4-methoxy-phenyl)-benzofuran-3-carboxylic acid ethyl ester
ethyl 2-[3-(ethoxycarbonyl)-2-(4-methoxyphenyl)benzo[b]furan-5-yloxy]acetate
ethyl 5-(2-ethoxy-2-oxoethoxy)-2-(4-methoxyphenyl)benzofuran-3-carboxylate
MFCD03284885

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

ZINC01463680 [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: 541.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.0±3.0 kJ/mol
    Flash Point: 281.5±30.1 °C
    Index of Refraction: 1.564
    Molar Refractivity: 106.4±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 4.32
    ACD/LogD (pH 5.5): 4.34
    ACD/BCF (pH 5.5): 1170.23
    ACD/KOC (pH 5.5): 5468.50
    ACD/LogD (pH 7.4): 4.34
    ACD/BCF (pH 7.4): 1170.23
    ACD/KOC (pH 7.4): 5468.50
    Polar Surface Area: 84 Å2
    Polarizability: 42.2±0.5 10-24cm3
    Surface Tension: 43.6±3.0 dyne/cm
    Molar Volume: 327.0±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) =  4.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-009  (Modified Grain method)
    Subcooled liquid VP: 5.52E-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):  0.2385
       log Kow used: 4.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15241 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.70E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.242E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.82  (KowWin est)
  Log Kaw used:  -8.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.777
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1701
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4829  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8851  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8118
   Biowin6 (MITI Non-Linear Model):   0.6790
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7071
 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):  7.36E-006 Pa (5.52E-008 mm Hg)
  Log Koa (Koawin est  ): 13.777
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.408 
       Octanol/air (Koa) model:  14.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.936 
       Mackay model           :  0.97 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.9728 E-12 cm3/molecule-sec
      Half-Life =     0.191 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.293 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.953 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.58E+004
      Log Koc:  4.199 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.243E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.891  days   
  Kb Half-Life at pH 7:      18.906  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.013 (BCF = 1031)
       log Kow used: 4.82 (estimated)

 Volatilization from Water:
    Henry LC:  2.7E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.328E+007  hours   (1.803E+006 days)
    Half-Life from Model Lake : 4.722E+008  hours   (1.967E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              71.19  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.56  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       0.0036          4.59         1000       
   Water     9.04            900          1000       
   Soil      77              1.8e+003     1000       
   Sediment  13.9            8.1e+003     0          
     Persistence Time: 2.1e+003 hr

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