ChemSpider 2D Image | 4-Oxo-4H-pyrano[3,2-b][1]benzofuran-2-carboxylic acid | C12H6O5

4-Oxo-4H-pyrano[3,2-b][1]benzofuran-2-carboxylic acid

  • Molecular FormulaC12H6O5
  • Average mass230.173 Da
  • Monoisotopic mass230.021530 Da
  • ChemSpider ID4954317

More details:






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

4H-Pyrano[3,2-b]benzofuran-2-carboxylic acid, 4-oxo- [ACD/Index Name]
4-Oxo-4H-pyrano[3,2-b][1]benzofuran-2-carbonsäure [German] [ACD/IUPAC Name]
4-Oxo-4H-pyrano[3,2-b][1]benzofuran-2-carboxylic acid [ACD/IUPAC Name]
Acide 4-oxo-4H-pyrano[3,2-b][1]benzofurane-2-carboxylique [French] [ACD/IUPAC Name]
42373-13-7 [RN]
4H-Pyrano(3,2-b)benzofuran-2-carboxylic acid, 4-oxo-
4H-PYRANO[3,2-B]BENZOFURAN-2-CARBOXYLICACID, 4-OXO-
4-oxo-4H-(1)benzofuro(3,2-b)pyran-2-carboxylic acid
4-Oxo-4H-pyrano[3,2-b]benzofuran-2-carboxylic acid

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

Density: 1.6±0.1 g/cm3
Boiling Point: 401.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.9±3.0 kJ/mol
Flash Point: 196.8±28.7 °C
Index of Refraction: 1.704
Molar Refractivity: 56.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.10
ACD/LogD (pH 5.5): -1.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 77 Å2
Polarizability: 22.2±0.5 10-24cm3
Surface Tension: 74.9±3.0 dyne/cm
Molar Volume: 144.2±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) =  1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-007  (Modified Grain method)
    Subcooled liquid VP: 5.05E-006 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):  1536
       log Kow used: 1.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  319.56 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones-acid
       Vinyl/Allyl Ethers-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.60E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.155E-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:  -9.973  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.953
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8494
   Biowin2 (Non-Linear Model)     :   0.8983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9745  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9561  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5606
   Biowin6 (MITI Non-Linear Model):   0.4208
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3537
 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):  0.000673 Pa (5.05E-006 mm Hg)
  Log Koa (Koawin est  ): 11.953
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00446 
       Octanol/air (Koa) model:  0.22 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.139 
       Mackay model           :  0.263 
       Octanol/air (Koa) model:  0.946 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.5785 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.554 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.875000 E-17 cm3/molecule-sec
      Half-Life =     1.310 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 Hrs
   Fraction sorbed to airborne particulates (phi): 0.201 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.03
      Log Koc:  1.323 

 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: 1.98 (estimated)

 Volatilization from Water:
    Henry LC:  2.6E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.416E+008  hours   (1.424E+007 days)
    Half-Life from Model Lake : 3.727E+009  hours   (1.553E+008 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       6.05e-005       2.83         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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