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ChemSpider 2D Image | 2,5-Furandione | C4H2O3

2,5-Furandione

  • Molecular FormulaC4H2O3
  • Average mass98.057 Da
  • Monoisotopic mass98.000397 Da
  • ChemSpider ID7635

More details:

Featured data source
The Merck Index Online

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

108-31-6 [RN]
2,5-Furandion [German] [ACD/IUPAC Name]
2,5-Furandione [ACD/Index Name] [ACD/IUPAC Name]
2,5-Furanedione [French] [ACD/IUPAC Name]
203-571-6 [EINECS]
5-17-11-00055 (Beilstein Handbook Reference) [Beilstein]
cis-butenedioic anhydride
Furan-2,5-dione
Maleinanhydrid [Czech]
184288-31-1 [RN]
More...

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

MFCD00005518 [DBID]
ON3675000 [DBID]
V5877ZJZ25 [DBID]
AI3-24283 [DBID]
AIDS189609 [DBID]
AIDS-189609 [DBID]
AIDS189660 [DBID]
AIDS-189660 [DBID]
BRN 0106909 [DBID]
CCRIS 2941 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Appearance:

      Colorless needles, white lumps, or pellets with an irritating, choking odor. NIOSH ON3675000
      colourless or white solid with an acrid odour OU Chemical Safety Data (No longer updated) More details

    • Stability:

      Stable. Combustible. Incompatible with water, strong oxidizing agents,alkali metals, strong bases, amines, most common metals, polymerizationcatalysts and accelerators. OU Chemical Safety Data (No longer updated) More details

    • Toxicity:

      ORL-RAT LD50 481 mg kg-1, ORL-MUS LD50 465 mg kg-1, SKN-RBT LD50 2620 mg kg-1 OU Chemical Safety Data (No longer updated) More details

    • Safety:

      2-22-26-36/37/39-45 Alfa Aesar A12178
      22-26-36/37/39-45 Alfa Aesar A12178
      22-34-42/43 Alfa Aesar A12178
      8 Alfa Aesar A12178
      Danger Alfa Aesar A12178
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar A12178
      H334-H314-H302-H317 Alfa Aesar A12178
      P260-P285-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar A12178
      Safety glasses, gloves, adequate ventilation. OU Chemical Safety Data (No longer updated) More details

    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH ON3675000

    • Exposure Routes:

      inhalation, ingestion, skin and/or eye contact NIOSH ON3675000

    • Symptoms:

      Irritation nose, upper respiratory system; conjunctivitis; photophobia (abnormal visual intolerance to light), double vision; bronchial asthma; dermatitis NIOSH ON3675000

    • Target Organs:

      Eyes, skin, respiratory system NIOSH ON3675000

    • Incompatibility:

      Strong oxidizers, water, alkalis, metals, caustics & amines above 150F [Note: Reacts slowly with water (hydrolyzes) to form maleic acid.] NIOSH ON3675000

    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: No recommendation Provide: Eyewash NIOSH ON3675000

    • Exposure Limits:

      NIOSH REL : TWA 1 mg/m 3 (0.25 ppm) OSHA PEL : TWA 1 mg/m 3 (0.25 ppm) NIOSH ON3675000

    • Chemical Class:

      A cyclic dicarboxylic anhydride that is the cyclic anhydride of maleic acid. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:474859, CHEBI:474859
  • Gas Chromatography

    • Retention Index (Kovats):

      979 (estimated with error: 89) NIST Spectra mainlib_227705, replib_151942, replib_290694

    • Retention Index (Normal Alkane):

      791 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 50 0C (5 min) ^ 3 0C/min -> 120 0C ^ 5 0C/min -> 250 0C (3 min) ^ 15 0C/min -> 300 0C (20 min); CAS no: 108316; Active phase: DB-1; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Delort, E.; Jaquier, A., Novel terpenyl esters from Australian finger lime (Citrus australasica) peel extract, Flav. Fragr. J., 24, 2009, 123-132.) NIST Spectra nist ri
      807 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 270 C; Start time: 3 min; CAS no: 108316; Active phase: DB-Petro 100; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Lu, X.; Cai, J.; Kong, H.; Wu, M.; Hua, R.; Zhao, M.; Liu, J.; Xu, G., Analysis of cigarette smoke condensates by comprehensive two-dimensional gas chromatography/time-of-flight mass spectrometry. I. Acidic fraction, Anal. Chem., 75(17), 2003, 4441-4451.) NIST Spectra nist ri
      790 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 40C => 2C/min =>130C =>4C/min => 250C; CAS no: 108316; Active phase: HP-1; Carrier gas: N2; Phase thickness: 0.52 um; Data type: Normal alkane RI; Authors: Teai, T.; Claude-Lafontaine, A.; Schippa, C.; Cozzolino, F., Volatile compounds in fresh pulp of pineapple (Ananas comosus [L.] Merr.) from French Polynesia, J. Essent. Oil Res., 13(5), 2001, 314-318.) NIST Spectra nist ri
      830 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 270 C; End time: 5 min; Start time: 4 min; CAS no: 108316; Active phase: MDN-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: van Loon, W.A.M.; Linssen, J.P.H.; Legger, A.; Posthumus, M.A.; Voragen, A.G.J., Identification and olfactometry of French fries flavour extracted at mouth conditions, Food Chem., 90, 2005, 417-425.) NIST Spectra nist ri
      1420.1 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 15 K/min; Start T: 40 C; End T: 180 C; End time: 15 min; Start time: 5 min; CAS no: 108316; Active phase: BP-20; Carrier gas: He; Phase thickness: 0.2 um; Data type: Normal alkane RI; Authors: Ramos, E.; Valero, E.; Ibanez, E.; Reglero, G.; Tabera, J., Obtention of a brewed coffee aroma extract by an optimized supercritical CO2-based process, J. Agric. Food Chem., 46, 1998, 4011-4016.) NIST Spectra nist ri

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

Density: 1.5±0.1 g/cm3
Boiling Point: 202.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.8±3.0 kJ/mol
Flash Point: 103.3±0.0 °C
Index of Refraction: 1.515
Molar Refractivity: 19.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.37
ACD/LogD (pH 5.5): -0.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 18.64
ACD/LogD (pH 7.4): -0.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 18.64
Polar Surface Area: 43 Å2
Polarizability: 7.9±0.5 10-24cm3
Surface Tension: 53.7±3.0 dyne/cm
Molar Volume: 66.0±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) =  1.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  156.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -51.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.166  (Modified Grain method)
    MP  (exp database):  52.8 deg C
    BP  (exp database):  202 deg C
    VP  (exp database):  2.50E-01 mm Hg at 25 deg C
    Subcooled liquid VP: 0.471 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4912
       log Kow used: 1.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6025e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.93E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.360E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.62  (KowWin est)
  Log Kaw used:  -3.794  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.414
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7009
   Biowin2 (Non-Linear Model)     :   0.8343
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9825  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7063  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4328
   Biowin6 (MITI Non-Linear Model):   0.4383
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6890
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  62.8 Pa (0.471 mm Hg)
  Log Koa (Koawin est  ): 5.414
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.78E-008 
       Octanol/air (Koa) model:  6.37E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.73E-006 
       Mackay model           :  3.82E-006 
       Octanol/air (Koa) model:  5.09E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.2560 E-12 cm3/molecule-sec
      Half-Life =     4.741 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    56.894 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 2.77E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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 = 0.546 (BCF = 3.519)
       log Kow used: 1.62 (estimated)

 Volatilization from Water:
    Henry LC:  3.93E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      148.5  hours   (6.189 days)
    Half-Life from Model Lake :       1703  hours   (70.98 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  percent
    Total to Air:                0.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.53            83.3         1000       
   Water     35.4            360          1000       
   Soil      60              720          1000       
   Sediment  0.0903          3.24e+003    0          
     Persistence Time: 409 hr

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