ChemSpider 2D Image | 2,5-Furandicarboxylic acid | C6H4O5

2,5-Furandicarboxylic acid

  • Molecular FormulaC6H4O5
  • Average mass156.093 Da
  • Monoisotopic mass156.005875 Da
  • ChemSpider ID69178

More details:

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

2,5-Furandicarbonsäure [German] [ACD/IUPAC Name]
2,5-Furandicarboxylic acid [ACD/Index Name] [ACD/IUPAC Name] [Wiki]
221-800-8 [EINECS]
3238-40-2 [RN]
Acide 2,5-furanedicarboxylique [French] [ACD/IUPAC Name]
Dehydromucic acid
FDCA
Furan 2,5-dicarboxylic acid
Furan-2,5-dicarbonsaeure [German]
Furan-2,5-dicarboxylic acid
More...

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

AIDS018155 [DBID]
AIDS-018155 [DBID]
C05796 [DBID]
CCRIS 4693 [DBID]
NSC 40740 [DBID]
NSC40740 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 419.2±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.9±3.0 kJ/mol
Flash Point: 207.3±24.6 °C
Index of Refraction: 1.581
Molar Refractivity: 32.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.02
ACD/LogD (pH 5.5): -3.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 88 Å2
Polarizability: 12.8±0.5 10-24cm3
Surface Tension: 74.2±3.0 dyne/cm
Molar Volume: 97.3±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) =  0.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.38E-008  (Modified Grain method)
    MP  (exp database):  342 deg C
    Subcooled liquid VP: 0.00038 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):  1.269e+004
       log Kow used: 0.88 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1000 mg/L (18 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14837 mg/L
    Wat Sol (Exper. database match) =  1000.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.518E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.88  (KowWin est)
  Log Kaw used:  -10.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.930
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0270
   Biowin2 (Non-Linear Model)     :   0.9964
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0300  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6380  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0181
   Biowin6 (MITI Non-Linear Model):   0.9589
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1764
 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):  0.0507 Pa (0.00038 mm Hg)
  Log Koa (Koawin est  ): 10.930
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.92E-005 
       Octanol/air (Koa) model:  0.0209 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00213 
       Mackay model           :  0.00471 
       Octanol/air (Koa) model:  0.626 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.1311 E-12 cm3/molecule-sec
      Half-Life =     2.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.015 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00342 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  38.81
      Log Koc:  1.589 

 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: 0.88 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.356E+008  hours   (1.398E+007 days)
    Half-Life from Model Lake : 3.661E+009  hours   (1.525E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.000106        50           1000       
   Water     35.5            360          1000       
   Soil      64.4            720          1000       
   Sediment  0.0696          3.24e+003    0          
     Persistence Time: 603 hr

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