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Search term: 496-41-3 (Found by approved synonym)

ChemSpider 2D Image | 7Z6NMG947L | C9H6O3

7Z6NMG947L

  • Molecular FormulaC9H6O3
  • Average mass162.142 Da
  • Monoisotopic mass162.031693 Da
  • ChemSpider ID10778469

More details:



Featured data source



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

1-Benzofuran-2-carbonsäure [German] [ACD/IUPAC Name]
1-Benzofuran-2-carboxylic acid [ACD/IUPAC Name]
207-818-9 [EINECS]
2-Benzofurancarboxylic acid [ACD/Index Name]
2-Benzofurancarboxylicacid
496-41-3 [RN]
7Z6NMG947L
Acide 1-benzofurane-2-carboxylique [French] [ACD/IUPAC Name]
benzo[b]furan-2-carboxylic acid
Benzofuran-2-carboxylic acid
More...

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

12500_FLUKA [DBID]
307270_ALDRICH [DBID]
AI3-03711 [DBID]
AIDS073079 [DBID]
AIDS-073079 [DBID]
AN-278/25047013 [DBID]
BRN 0124204 [DBID]
CCRIS 4693 [DBID]
CDS1_000167 [DBID]
DivK1c_001207 [DBID]
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 313.4±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.5±3.0 kJ/mol
Flash Point: 143.3±20.4 °C
Index of Refraction: 1.649
Molar Refractivity: 43.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.41
ACD/LogD (pH 5.5): 0.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.28
ACD/LogD (pH 7.4): -0.74
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 50 Å2
Polarizability: 17.2±0.5 10-24cm3
Surface Tension: 57.4±3.0 dyne/cm
Molar Volume: 118.9±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) =  2.17
    Log Kow (Exper. database match) =  2.41
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  317.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-005  (Modified Grain method)
    MP  (exp database):  192.5 deg C
    BP  (exp database):  312.5 deg C
    Subcooled liquid VP: 0.001 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):  585.3
       log Kow used: 2.41 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  383.28 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 :   1.06E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.379E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.41  (exp database)
  Log Kaw used:  -6.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.773
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8472
   Biowin2 (Non-Linear Model)     :   0.9581
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9287  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6215  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6478
   Biowin6 (MITI Non-Linear Model):   0.7090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6245
 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):  0.133 Pa (0.001 mm Hg)
  Log Koa (Koawin est  ): 8.773
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25E-005 
       Octanol/air (Koa) model:  0.000146 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000812 
       Mackay model           :  0.0018 
       Octanol/air (Koa) model:  0.0115 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.3311 E-12 cm3/molecule-sec
      Half-Life =     0.746 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.956 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0013 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  87.25
      Log Koc:  1.941 

 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: 2.41 (expkow database)

 Volatilization from Water:
    Henry LC:  1.06E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.034E+004  hours   (2931 days)
    Half-Life from Model Lake : 7.674E+005  hours   (3.198E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.87  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.76  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       0.171           17.9         1000       
   Water     20.2            360          1000       
   Soil      79.5            720          1000       
   Sediment  0.122           3.24e+003    0          
     Persistence Time: 695 hr




                    

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