ChemSpider 2D Image | GE6825000 | C5H4O3

GE6825000

  • Molecular FormulaC5H4O3
  • Average mass112.084 Da
  • Monoisotopic mass112.016045 Da
  • ChemSpider ID11517

More details:






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

2,5-Furandione, 3-methyl- [ACD/Index Name]
210-459-0 [EINECS]
2-Methylmaleic anhydride
3-Methyl-2,5-furandion [German] [ACD/IUPAC Name]
3-Methyl-2,5-furandione [ACD/IUPAC Name]
3-Méthyl-2,5-furanedione [French] [ACD/IUPAC Name]
3-Methyl-2,5-pentanedione
3-methylfuran-2,5-dione
3-Methyl-furan-2,5-dione
616-02-4 [RN]
More...

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

105NP7PMXX [DBID]
MFCD00005522 [DBID]
125318_ALDRICH [DBID]
27429_FLUKA [DBID]
27430_FLUKA [DBID]
AI3-10030 [DBID]
AI3-11171 [DBID]
BRN 0001835 [DBID]
HSDB 5716 [DBID]
NCIOpen2_000344 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      20-23-26-27-36/37/39-45-60 Alfa Aesar L05238
      24-36/38 Alfa Aesar L05238
      26-27-36/37-45 Alfa Aesar L05238
      6.1 Alfa Aesar L05238
      Danger Alfa Aesar L05238
      Danger Biosynth W-105123
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar L05238
      GHS06 Biosynth W-105123
      H311; H315; H319; H335 Biosynth W-105123
      H311-H315-H319 Alfa Aesar L05238
      P261; P280; P305+P351+P338; P312 Biosynth W-105123
      P280-P305+P351+P338-P361-P362-P405-P501a Alfa Aesar L05238
      TOXIC Alfa Aesar L05238
      Toxic SynQuest 65550
      Toxic/Corrosive/Moisture Sensitive/Store under Argon SynQuest 2H26-1-Y0
  • Gas Chromatography
    • Retention Index (Kovats):

      1068 (estimated with error: 89) NIST Spectra mainlib_157356, replib_227741, replib_195002
    • Retention Index (Normal Alkane):

      887 (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: 616024; 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
      885 (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: 616024; 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
      949 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 40 C; End T: 280 C; End time: 9 min; Start time: 1 min; CAS no: 616024; Active phase: ZB-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Harrison, B.M.; Priest, F.G., Composition of peaks used in the preparation of malt for Scotch Whisky production - influence of geographical source and extraction depth, J. Agric. Food Chem., 57(6), 2009, 2385-2391.) NIST Spectra nist ri
      952 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 280 C; End time: 10 min; Start time: 0.5 min; CAS no: 616024; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Guillen, M.D.; Manzanos, M.J., Study of the volatile composition of an aqueous oak smoke preparation, Food Chem., 79, 2002, 283-292.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 211.5±9.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.8±3.0 kJ/mol
Flash Point: 101.7±0.0 °C
Index of Refraction: 1.498
Molar Refractivity: 24.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.22
ACD/LogD (pH 5.5): 0.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 33.93
ACD/LogD (pH 7.4): 0.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 33.93
Polar Surface Area: 43 Å2
Polarizability: 9.8±0.5 10-24cm3
Surface Tension: 43.0±3.0 dyne/cm
Molar Volume: 84.0±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  175.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -33.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.183  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  7.5 deg C
    BP  (exp database):  213.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1513
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5107e+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 :   6.16E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.784E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -3.599  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.769
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6942
   Biowin2 (Non-Linear Model)     :   0.8049
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9515  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6860  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3853
   Biowin6 (MITI Non-Linear Model):   0.3403
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6830
 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):  22.5 Pa (0.169 mm Hg)
  Log Koa (Koawin est  ): 5.769
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.33E-007 
       Octanol/air (Koa) model:  1.44E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.81E-006 
       Mackay model           :  1.07E-005 
       Octanol/air (Koa) model:  1.15E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.7813 E-12 cm3/molecule-sec
      Half-Life =     0.992 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.905 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 7.73E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.549
      Log Koc:  0.190 

 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 = 0.968 (BCF = 9.286)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  6.16E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      101.7  hours   (4.238 days)
    Half-Life from Model Lake :       1198  hours   (49.93 days)

 Removal In Wastewater Treatment:
    Total removal:               2.77  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.33  percent
    Total to Air:                0.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.21            12           1000       
   Water     29.8            360          1000       
   Soil      68.9            720          1000       
   Sediment  0.129           3.24e+003    0          
     Persistence Time: 424 hr




                    

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