ChemSpider 2D Image | 5-methoxy-3-methylbenzofuran-2-carboxylic acid | C11H10O4

5-methoxy-3-methylbenzofuran-2-carboxylic acid

  • Molecular FormulaC11H10O4
  • Average mass206.195 Da
  • Monoisotopic mass206.057907 Da
  • ChemSpider ID1781307

More details:

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

2-Benzofurancarboxylic acid, 5-methoxy-3-methyl- [ACD/Index Name]
5-Methoxy-3-methyl-1-benzofuran-2-carbonsäure [German] [ACD/IUPAC Name]
5-Methoxy-3-methyl-1-benzofuran-2-carboxylic acid [ACD/IUPAC Name]
5-methoxy-3-methylbenzofuran-2-carboxylic acid
5-Methoxy-3-methyl-benzofuran-2-carboxylicacid
81718-77-6 [RN]
Acide 5-méthoxy-3-méthyl-1-benzofurane-2-carboxylique [French] [ACD/IUPAC Name]
5-methoxy-3-methyl-2-Benzofurancarboxylic acid
5-methoxy-3-methylbenzo[b]furan-2-carboxylic acid
5-Methoxy-3-methyl-benzofuran-2-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 12719324 [DBID]
MFCD03964697 [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: 367.1±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.7±3.0 kJ/mol
    Flash Point: 175.8±26.5 °C
    Index of Refraction: 1.605
    Molar Refractivity: 54.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.78
    ACD/LogD (pH 5.5): 0.00
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.59
    ACD/LogD (pH 7.4): -0.55
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 60 Å2
    Polarizability: 21.7±0.5 10-24cm3
    Surface Tension: 49.2±3.0 dyne/cm
    Molar Volume: 159.2±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.41E-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):  165
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68.414 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 :   6.90E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.383E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -7.550  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.350
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0128
   Biowin2 (Non-Linear Model)     :   0.9952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6984  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5666  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7374
   Biowin6 (MITI Non-Linear Model):   0.7364
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5420
 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  ): 10.350
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000223 
       Octanol/air (Koa) model:  0.0055 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00798 
       Mackay model           :  0.0175 
       Octanol/air (Koa) model:  0.305 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.9882 E-12 cm3/molecule-sec
      Half-Life =     0.160 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.916 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    :  104.8
      Log Koc:  2.020 

 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: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  6.9E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.218E+006  hours   (5.077E+004 days)
    Half-Life from Model Lake : 1.329E+007  hours   (5.538E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.31  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  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       0.00529         3.83         1000       
   Water     14              900          1000       
   Soil      85.8            1.8e+003     1000       
   Sediment  0.207           8.1e+003     0          
     Persistence Time: 1.7e+003 hr

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