ChemSpider 2D Image | ({3-[(2-Methoxyethoxy)carbonyl]-2-methyl-1-benzofuran-5-yl}oxy)acetic acid | C15H16O7

({3-[(2-Methoxyethoxy)carbonyl]-2-methyl-1-benzofuran-5-yl}oxy)acetic acid

  • Molecular FormulaC15H16O7
  • Average mass308.283 Da
  • Monoisotopic mass308.089600 Da
  • ChemSpider ID1286621

More details:

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

({3-[(2-Methoxyethoxy)carbonyl]-2-methyl-1-benzofuran-5-yl}oxy)acetic acid [ACD/IUPAC Name]
({3-[(2-Methoxyethoxy)carbonyl]-2-methyl-1-benzofuran-5-yl}oxy)essigsäure [German] [ACD/IUPAC Name]
3-Benzofurancarboxylic acid, 5-(carboxymethoxy)-2-methyl-, 3-(2-methoxyethyl) ester [ACD/Index Name]
Acide ({3-[(2-méthoxyéthoxy)carbonyl]-2-méthyl-1-benzofuran-5-yl}oxy)acétique [French] [ACD/IUPAC Name]
2-((3-((2-methoxyethoxy)carbonyl)-2-methylbenzofuran-5-yl)oxy)acetic acid
2-({3-[(2-methoxyethoxy)carbonyl]-2-methyl-1-benzofuran-5-yl}oxy)acetic acid
2-[[3-(2-methoxyethoxycarbonyl)-2-methyl-1-benzofuran-5-yl]oxy]acetic acid
2-{3-[(2-methoxyethyl)oxycarbonyl]-2-methylbenzo[b]furan-5-yloxy}acetic acid
302551-89-9 [RN]
5-Carboxymethoxy-2-methyl-benzofuran-3-carboxylic acid 2-methoxy-ethyl ester
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 437.3±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 73.1±3.0 kJ/mol
    Flash Point: 218.3±27.3 °C
    Index of Refraction: 1.568
    Molar Refractivity: 76.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.82
    ACD/LogD (pH 5.5): -0.17
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.50
    ACD/LogD (pH 7.4): -1.38
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 95 Å2
    Polarizability: 30.5±0.5 10-24cm3
    Surface Tension: 50.0±3.0 dyne/cm
    Molar Volume: 235.0±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) =  1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.93E-008  (Modified Grain method)
    Subcooled liquid VP: 8.91E-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):  553.3
       log Kow used: 1.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3147.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.415E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (KowWin est)
  Log Kaw used:  -11.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.111
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6869
   Biowin2 (Non-Linear Model)     :   0.9399
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8811  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0163  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7313
   Biowin6 (MITI Non-Linear Model):   0.5981
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4558
 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):  0.000119 Pa (8.91E-007 mm Hg)
  Log Koa (Koawin est  ): 13.111
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0253 
       Octanol/air (Koa) model:  3.17 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.477 
       Mackay model           :  0.669 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.3114 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.825 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.573 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.85
      Log Koc:  1.252 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.224E-002  L/mol-sec
  Kb Half-Life at pH 8:      97.540  days   
  Kb Half-Life at pH 7:       2.670  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.68E+009  hours   (2.366E+008 days)
    Half-Life from Model Lake : 6.196E+010  hours   (2.582E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.13  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       7.81e-006       3.65         1000       
   Water     23              360          1000       
   Soil      76.9            720          1000       
   Sediment  0.0795          3.24e+003    0          
     Persistence Time: 707 hr

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