ChemSpider 2D Image | MFCD00001404 | C5H4O2

MFCD00001404

  • Molecular FormulaC5H4O2
  • Average mass96.084 Da
  • Monoisotopic mass96.021126 Da
  • ChemSpider ID63443

More details:

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

213-219-3 [EINECS]
2-Cyclopentene-1,4-dione
4-Cyclopenten-1,3-dion [German] [ACD/IUPAC Name]
4-Cyclopentene-1,3-dione [ACD/Index Name] [ACD/IUPAC Name]
4-Cyclopentène-1,3-dione [French] [ACD/IUPAC Name]
930-60-9 [RN]
Cyclopent-4-ene-1,3-dione
MFCD00001404
"4-CYCLOPENTENE-1,3-DIONE"|"CYCLOPENT-4-ENE-1,3-DIONE"
2-Cyclopenten-1,4-dione
More...

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

2038507 [DBID]
P054EQ880I [DBID]
161683_ALDRICH [DBID]
29825_FLUKA [DBID]
NSC 155336 [DBID]
NSC155336 [DBID]
UNII:P054EQ880I [DBID]
UNII-P054EQ880I [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      924 (estimated with error: 57) NIST Spectra mainlib_108298, replib_249660, replib_156060

    • Retention Index (Normal Alkane):

      846 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 280 C; CAS no: 930609; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Tai, C.-Y.; Ho, C.-T., Influence of glutathione oxidation and pH on thermal formation of Maillard-type volatile compounds, J. Agric. Food Chem., 46(6), 1998, 2260-2265.) NIST Spectra nist ri
      838.5 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 240 C; CAS no: 930609; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Moldoveanu, S.C., Pyrolysis GC/MS, present and future (recent past and present needs), J. Microcolumn Sep., 13(3), 2001, 102-125.) NIST Spectra nist ri
      882.6 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 240 C; CAS no: 930609; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Moldoveanu, S.C., Pyrolysis GC/MS, present and future (recent past and present needs), J. Microcolumn Sep., 13(3), 2001, 102-125.) NIST Spectra nist ri
      1573 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 44 0C ^ 3 0C/min -> 170 0C ^ 8 0C/min -> 250 0C; CAS no: 930609; Active phase: DB-Wax; Carrier gas: Hydrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Gonzalez-Rios, O.; Suarez-Quiroz, M.L.; Boulanger, R.; Barel, M.; Guyot, B.; Guiraud, J.-P.; Schorr-Galindo, S., Impact of "ecological" post-harvest processing of coffee aroma: II Roasted coffee., J. Food Composition & Analysis, 20, 2007, 297-307.) NIST Spectra nist ri
      1548 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 180 C; Start time: 4 min; CAS no: 930609; Active phase: Carbowax 20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Kawakami, M.; Kobayashi, A., Volatitle constituents of greem mate and roasted mate, J. Agric. Food Chem., 39(7), 1991, 1275-1279.) NIST Spectra nist ri

    • Retention Index (Linear):

      884 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 230 C; End time: 5 min; Start time: 5 min; CAS no: 930609; Active phase: SPB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Deport, C.; Ratel, J.; Berdague, J.-L.; Engel, E., Comprehensive combinatory standard correction: A calibration method for handling instrumental drifts of gas chromatography-mass spectrometry systems, J. Chromatogr. A, 1116, 2006, 248-258.) NIST Spectra nist ri
      911 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 250 C; End time: 10 min; Start time: 5 min; CAS no: 930609; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Ames, J.M.; Guy, R.C.E.; Kipping, G.J., Effect of pH, temperature, and moisture on the formation of volatile compounds in glycine/glucose model systems, J. Agric. Food Chem., 49, 2001, 4315-4323.) NIST Spectra nist ri
      1605 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C(8min) =>4C/min =>60C =>6C/min =>160C=>20C/min =>200C(1min); CAS no: 930609; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Bianchi, F.; Careri, M.; Mangia, A.; Musci, M., Retention indices in the analysis of food aroma volatile compounds in temperature-programmed gas chromatography: Database creation and evaluation of precision and robustness, J. Sep. Sci., 39, 2007, 563-572.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 226.3±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.3±3.0 kJ/mol
Flash Point: 83.9±0.0 °C
Index of Refraction: 1.523
Molar Refractivity: 22.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.22
ACD/LogD (pH 5.5): -0.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 15.33
ACD/LogD (pH 7.4): -0.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.19
Polar Surface Area: 34 Å2
Polarizability: 9.1±0.5 10-24cm3
Surface Tension: 49.1±3.0 dyne/cm
Molar Volume: 75.0±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) =  1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  194.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  12.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.489  (Modified Grain method)
    MP  (exp database):  37 deg C
    BP  (exp database):  60 @ 1 mm Hg deg C
    Subcooled liquid VP: 0.628 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):  8853
       log Kow used: 1.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24690 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.68E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.984E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.33  (KowWin est)
  Log Kaw used:  -6.823  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.153
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7155
   Biowin2 (Non-Linear Model)     :   0.6766
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9419  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6647  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6939
   Biowin6 (MITI Non-Linear Model):   0.8471
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2148
 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):  83.7 Pa (0.628 mm Hg)
  Log Koa (Koawin est  ): 8.153
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.58E-008 
       Octanol/air (Koa) model:  3.49E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.29E-006 
       Mackay model           :  2.87E-006 
       Octanol/air (Koa) model:  0.00279 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.0202 E-12 cm3/molecule-sec
      Half-Life =     0.232 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.789 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): 2.08E-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 = 0.321 (BCF = 2.093)
       log Kow used: 1.33 (estimated)

 Volatilization from Water:
    Henry LC:  3.68E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.56E+005  hours   (6498 days)
    Half-Life from Model Lake : 1.701E+006  hours   (7.089E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.0704          5.39         1000       
   Water     32.2            360          1000       
   Soil      67.7            720          1000       
   Sediment  0.0708          3.24e+003    0          
     Persistence Time: 591 hr

Click to predict properties on the Chemicalize site


Advertisement