ChemSpider 2D Image | {[3-(Ethoxycarbonyl)-2-phenyl-1-benzofuran-5-yl]oxy}acetic acid | C19H16O6

{[3-(Ethoxycarbonyl)-2-phenyl-1-benzofuran-5-yl]oxy}acetic acid

  • Molecular FormulaC19H16O6
  • Average mass340.327 Da
  • Monoisotopic mass340.094696 Da
  • ChemSpider ID592396

More details:

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

{[3-(Ethoxycarbonyl)-2-phenyl-1-benzofuran-5-yl]oxy}acetic acid [ACD/IUPAC Name]
{[3-(Ethoxycarbonyl)-2-phenyl-1-benzofuran-5-yl]oxy}essigsäure [German] [ACD/IUPAC Name]
3-Benzofurancarboxylic acid, 5-(carboxymethoxy)-2-phenyl-, 3-ethyl ester [ACD/Index Name]
Acide {[3-(éthoxycarbonyl)-2-phényl-1-benzofuran-5-yl]oxy}acétique [French] [ACD/IUPAC Name]
2-((3-(ethoxycarbonyl)-2-phenylbenzofuran-5-yl)oxy)acetic acid
2-[(3-ethoxycarbonyl-2-phenyl-1-benzofuran-5-yl)oxy]acetic acid
2-[3-(ethoxycarbonyl)-2-phenylbenzo[b]furan-5-yloxy]acetic acid
2-{[3-(ethoxycarbonyl)-2-phenyl-1-benzofuran-5-yl]oxy}acetic acid
300674-36-6 [RN]

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

BIM-0002497.P001 [DBID]
CBMicro_002266 [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: 542.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 86.4±3.0 kJ/mol
    Flash Point: 281.9±30.1 °C
    Index of Refraction: 1.608
    Molar Refractivity: 90.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.91
    ACD/LogD (pH 5.5): 1.22
    ACD/BCF (pH 5.5): 1.29
    ACD/KOC (pH 5.5): 8.40
    ACD/LogD (pH 7.4): 0.02
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 86 Å2
    Polarizability: 35.8±0.5 10-24cm3
    Surface Tension: 52.0±3.0 dyne/cm
    Molar Volume: 261.2±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) =  3.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-010  (Modified Grain method)
    Subcooled liquid VP: 2.37E-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):  7.242
       log Kow used: 3.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.0405 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.435E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.96  (KowWin est)
  Log Kaw used:  -10.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.319
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0924
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9158  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0533  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5848
   Biowin6 (MITI Non-Linear Model):   0.3644
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7999
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.16E-006 Pa (2.37E-008 mm Hg)
  Log Koa (Koawin est  ): 14.319
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.949 
       Octanol/air (Koa) model:  51.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.972 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.5332 E-12 cm3/molecule-sec
      Half-Life =     0.240 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.882 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2250
      Log Koc:  3.352 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.009E+009  hours   (4.206E+007 days)
    Half-Life from Model Lake : 1.101E+010  hours   (4.588E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              28.27  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    27.96  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       0.000983        5.76         1000       
   Water     15.7            360          1000       
   Soil      82.5            720          1000       
   Sediment  1.83            3.24e+003    0          
     Persistence Time: 794 hr

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