ChemSpider 2D Image | 2,2'-Bifuran-5-carboxylic acid | C9H6O4

2,2'-Bifuran-5-carboxylic acid

  • Molecular FormulaC9H6O4
  • Average mass178.141 Da
  • Monoisotopic mass178.026611 Da
  • ChemSpider ID11878985

More details:






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

[2,2'-Bifuran]-5-carboxylic acid [ACD/Index Name]
2,2'-Bifuran-5-carbonsäure [German] [ACD/IUPAC Name]
2,2'-Bifuran-5-carboxylic acid [ACD/IUPAC Name]
Acide 2,2'-bifurane-5-carboxylique [French] [ACD/IUPAC Name]
[2,2']Bifuranyl-5-carboxylic acid
[2,2'-BIFURAN]-5-CARBOXYLICACID
5-(furan-2-yl)furan-2-carboxylic acid
856122-70-8 [RN]
MFCD06802507 [MDL number]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 342.3±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.8±3.0 kJ/mol
Flash Point: 160.8±25.1 °C
Index of Refraction: 1.551
Molar Refractivity: 42.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.80
ACD/LogD (pH 5.5): -0.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.40
ACD/LogD (pH 7.4): -1.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 64 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 48.6±3.0 dyne/cm
Molar Volume: 132.8±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) =  2.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.55E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000493 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):  852.6
       log Kow used: 2.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  979.84 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 :   8.29E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.076E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.13  (KowWin est)
  Log Kaw used:  -6.470  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.600
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8396
   Biowin2 (Non-Linear Model)     :   0.9479
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8934  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5985  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6002
   Biowin6 (MITI Non-Linear Model):   0.6055
 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):  0.0657 Pa (0.000493 mm Hg)
  Log Koa (Koawin est  ): 8.600
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.56E-005 
       Octanol/air (Koa) model:  9.77E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00165 
       Mackay model           :  0.00364 
       Octanol/air (Koa) model:  0.00776 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.9299 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.324 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00264 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  160.9
      Log Koc:  2.207 

 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: 2.13 (estimated)

 Volatilization from Water:
    Henry LC:  8.29E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.427E+004  hours   (3928 days)
    Half-Life from Model Lake : 1.028E+006  hours   (4.285E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.29  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       0.101           2.65         1000       
   Water     24.5            360          1000       
   Soil      75.3            720          1000       
   Sediment  0.101           3.24e+003    0          
     Persistence Time: 583 hr




                    

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