ChemSpider 2D Image | 6-Methoxy-3-benzofuranacetic acid | C11H10O4

6-Methoxy-3-benzofuranacetic acid

  • Molecular FormulaC11H10O4
  • Average mass206.195 Da
  • Monoisotopic mass206.057907 Da
  • ChemSpider ID643917

More details:

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

(6-Methoxy-1-benzofuran-3-yl)acetic acid [ACD/IUPAC Name]
(6-Methoxy-1-benzofuran-3-yl)essigsäure [German] [ACD/IUPAC Name]
2-(6-METHOXY-1-BENZOFURAN-3-YL)ACETIC ACID
2-(6-Methoxybenzofuran-3-yl)acetic acid
3-Benzofuranacetic acid, 6-methoxy- [ACD/Index Name]
69716-05-8 [RN]
6-Methoxy-3-benzofuranacetic acid
Acide (6-méthoxy-1-benzofuran-3-yl)acétique [French] [ACD/IUPAC Name]
MFCD02677734 [MDL number]
(6-Methoxybenzo[b]furan-3-yl)acetic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
Maybridge3_004130 [DBID]
SDCCGMLS-0066153.P001 [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: 369.3±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.0±3.0 kJ/mol
    Flash Point: 177.1±23.7 °C
    Index of Refraction: 1.603
    Molar Refractivity: 54.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.80
    ACD/LogD (pH 5.5): 0.58
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 11.39
    ACD/LogD (pH 7.4): -1.17
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 60 Å2
    Polarizability: 21.5±0.5 10-24cm3
    Surface Tension: 50.3±3.0 dyne/cm
    Molar Volume: 157.8±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) =  2.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.1E-006  (Modified Grain method)
    Subcooled liquid VP: 0.000101 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):  1775
       log Kow used: 2.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  886.07 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.391E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.06  (KowWin est)
  Log Kaw used:  -7.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.042
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9086
   Biowin2 (Non-Linear Model)     :   0.9721
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9751  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9444  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4527
   Biowin6 (MITI Non-Linear Model):   0.3556
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6178
 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):  0.0135 Pa (0.000101 mm Hg)
  Log Koa (Koawin est  ): 10.042
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000223 
       Octanol/air (Koa) model:  0.0027 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00798 
       Mackay model           :  0.0175 
       Octanol/air (Koa) model:  0.178 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 152.7312 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.840 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0127 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  114.5
      Log Koc:  2.059 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.06 (estimated)

 Volatilization from Water:
    Henry LC:  2.55E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.297E+006  hours   (1.374E+005 days)
    Half-Life from Model Lake : 3.597E+007  hours   (1.499E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.30  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.21  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       0.00478         1.68         1000       
   Water     22.4            360          1000       
   Soil      77.5            720          1000       
   Sediment  0.0844          3.24e+003    0          
     Persistence Time: 704 hr

    Click to predict properties on the Chemicalize site


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