ChemSpider 2D Image | 5-Formyl-3-furoic acid | C6H4O4

5-Formyl-3-furoic acid

  • Molecular FormulaC6H4O4
  • Average mass140.094 Da
  • Monoisotopic mass140.010956 Da
  • ChemSpider ID11341579

More details:

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

3-Furancarboxylic acid, 5-formyl- [ACD/Index Name]
5-Formyl-3-furoesäure [German] [ACD/IUPAC Name]
5-Formyl-3-furoic acid [ACD/IUPAC Name]
5-formylfuran-3-carboxylic acid
603999-19-5 [RN]
Acide 5-formyl-3-furoïque [French] [ACD/IUPAC Name]
MFCD18817987 [MDL number]
[603999-19-5] [RN]
3-Furancarboxylic acid, 5-formyl
3-Furancarboxylic acid, 5-formyl- (9CI)
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 354.2±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 63.2±3.0 kJ/mol
    Flash Point: 168.0±23.7 °C
    Index of Refraction: 1.583
    Molar Refractivity: 32.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.66
    ACD/LogD (pH 5.5): -1.11
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.22
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 68 Å2
    Polarizability: 12.8±0.5 10-24cm3
    Surface Tension: 60.1±3.0 dyne/cm
    Molar Volume: 96.4±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) =  0.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  279.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00189  (Modified Grain method)
    Subcooled liquid VP: 0.00574 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):  2.056e+004
       log Kow used: 0.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52700 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.70E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.695E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.71  (KowWin est)
  Log Kaw used:  -7.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.667
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1423
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9998  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8500  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1002
   Biowin6 (MITI Non-Linear Model):   0.9804
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0334
 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):  0.765 Pa (0.00574 mm Hg)
  Log Koa (Koawin est  ): 8.667
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.92E-006 
       Octanol/air (Koa) model:  0.000114 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000142 
       Mackay model           :  0.000313 
       Octanol/air (Koa) model:  0.00904 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.0022 E-12 cm3/molecule-sec
      Half-Life =     0.465 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.580 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000228 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 0.71 (estimated)

 Volatilization from Water:
    Henry LC:  2.7E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.567E+006  hours   (1.069E+005 days)
    Half-Life from Model Lake :   2.8E+007  hours   (1.167E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.00616         11.2         1000       
   Water     36.5            360          1000       
   Soil      63.4            720          1000       
   Sediment  0.0701          3.24e+003    0          
     Persistence Time: 594 hr

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