ChemSpider 2D Image | 5-Hydroxy-2-methyl-1-benzofuran-3-carboxylic acid | C10H8O4

5-Hydroxy-2-methyl-1-benzofuran-3-carboxylic acid

  • Molecular FormulaC10H8O4
  • Average mass192.168 Da
  • Monoisotopic mass192.042252 Da
  • ChemSpider ID581541

More details:

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

3-Benzofurancarboxylic acid, 5-hydroxy-2-methyl- [ACD/Index Name]
5-Hydroxy-2-methyl-1-benzofuran-3-carbonsäure [German] [ACD/IUPAC Name]
5-Hydroxy-2-methyl-1-benzofuran-3-carboxylic acid [ACD/IUPAC Name]
82039-84-7 [RN]
Acide 5-hydroxy-2-méthyl-1-benzofurane-3-carboxylique [French] [ACD/IUPAC Name]
5-hydroxy-2-methylbenzo[b]furan-3-carboxylic acid
5-hydroxy-2-methylbenzofuran-3-carboxylic acid
5-Hydroxy-2-methyl-benzofuran-3-carboxylic acid
5-hydroxy-2-methyl-benzofuran-3-carboxylicacid
AC1LDJT1
More...

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

MFCD00040261 [DBID]
A2355/0099432 [DBID]
BAS 02375296 [DBID]
ChemDiv3_001788 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 413.0±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 70.2±3.0 kJ/mol
    Flash Point: 203.6±27.3 °C
    Index of Refraction: 1.672
    Molar Refractivity: 50.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.07
    ACD/LogD (pH 5.5): -0.01
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.39
    ACD/LogD (pH 7.4): -0.95
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 71 Å2
    Polarizability: 19.8±0.5 10-24cm3
    Surface Tension: 65.4±3.0 dyne/cm
    Molar Volume: 133.6±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) =  2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.61E-007  (Modified Grain method)
    Subcooled liquid VP: 1.35E-005 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):  1370
       log Kow used: 2.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3851.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.589E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.49  (KowWin est)
  Log Kaw used:  -10.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.796
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0034
   Biowin2 (Non-Linear Model)     :   0.9850
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8439  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5494  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6477
   Biowin6 (MITI Non-Linear Model):   0.6408
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5243
 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):  0.0018 Pa (1.35E-005 mm Hg)
  Log Koa (Koawin est  ): 12.796
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00167 
       Octanol/air (Koa) model:  1.53 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0568 
       Mackay model           :  0.118 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.5436 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.745 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0872 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  238.5
      Log Koc:  2.377 

 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: 2.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.708E+008  hours   (2.795E+007 days)
    Half-Life from Model Lake : 7.317E+009  hours   (3.049E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.07  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.97  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       2.35e-005       3.49         1000       
   Water     18.7            360          1000       
   Soil      81.1            720          1000       
   Sediment  0.128           3.24e+003    0          
     Persistence Time: 752 hr

    Click to predict properties on the Chemicalize site


    Advertisement