ChemSpider 2D Image | 3-Methyl-1,2-cyclopentanedione | C6H8O2

3-Methyl-1,2-cyclopentanedione

  • Molecular FormulaC6H8O2
  • Average mass112.127 Da
  • Monoisotopic mass112.052429 Da
  • ChemSpider ID55153

More details:






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

1,2-Cyclopentanedione, 3-methyl- [ACD/Index Name]
3-Methyl-1,2-cyclopentandion [German] [ACD/IUPAC Name]
3-Methyl-1,2-cyclopentanedione [ACD/IUPAC Name]
3-Méthyl-1,2-cyclopentanedione [French] [ACD/IUPAC Name]
L5VVTJ C1 [WLN]
[765-70-8]
212-154-8 [EINECS]
765-70-8 [RN]
79299-96-0 [RN]
80-71-7 [RN]
More...

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

FEMA No. 2700 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1003 (estimated with error: 57) NIST Spectra mainlib_69629, replib_108154, replib_233666
    • Retention Index (Normal Alkane):

      1781 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 200 C; End time: 90 min; CAS no: 765708; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Fujioka, K.; Shibamoto, T., Quantitation of volatiles and nonvolatile acids in an extract from coffee beverages: correlation with antioxidant activity, J. Agric. Food Chem., 54, 2006, 6054-6058.) NIST Spectra nist ri
      1800.1 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 6 ft; Column type: Packed; Heat rate: 5 K/min; Start T: 70 C; End T: 180 C; CAS no: 765708; Active phase: Carbowax 20M-TPA; Carrier gas: He; Substrate: Gas Chrom P (60-80 mesh); Data type: Normal alkane RI; Authors: Fiddler, W.; Doerr, R.C.; Wasserman, A.E., Composition of an ether-soluble fraction of a liquid smoke solution, J. Agric. Food Chem., 18(2), 1970, 310-312.) NIST Spectra nist ri
    • Retention Index (Linear):

      1043 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.325 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 20 C; End T: 250 C; End time: 10 min; Start time: 2 min; CAS no: 765708; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Hill, V.M.; Isaacs, N.S.; Ledward, D.A.; Ames, J.M., Effect of high hydrostatic pressure on the volatile components of a glucose-lysine model system, J. Agric. Food Chem., 47, 1999, 3675-3681.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 178.7±9.0 °C at 760 mmHg
Vapour Pressure: 1.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.5±3.0 kJ/mol
Flash Point: 59.3±4.4 °C
Index of Refraction: 1.463
Molar Refractivity: 28.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.04
ACD/LogD (pH 5.5): 0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 25.48
ACD/LogD (pH 7.4): 0.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 25.48
Polar Surface Area: 34 Å2
Polarizability: 11.1±0.5 10-24cm3
Surface Tension: 35.9±3.0 dyne/cm
Molar Volume: 101.7±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) =  -0.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  205.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  18.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.396  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.095e+005
       log Kow used: -0.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16848 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.888E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.54  (KowWin est)
  Log Kaw used:  -5.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.664
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6942
   Biowin2 (Non-Linear Model)     :   0.8048
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9514  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6860  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4309
   Biowin6 (MITI Non-Linear Model):   0.4138
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5559
 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):  48.7 Pa (0.365 mm Hg)
  Log Koa (Koawin est  ): 4.664
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.16E-008 
       Octanol/air (Koa) model:  1.13E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.23E-006 
       Mackay model           :  4.93E-006 
       Octanol/air (Koa) model:  9.06E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.3191 E-12 cm3/molecule-sec
      Half-Life =     0.945 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.339 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.58E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.581
      Log Koc:  0.199 

 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: -0.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4053  hours   (168.9 days)
    Half-Life from Model Lake : 4.431E+004  hours   (1846 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.51            22.7         1000       
   Water     44              360          1000       
   Soil      54.4            720          1000       
   Sediment  0.0807          3.24e+003    0          
     Persistence Time: 413 hr




                    

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