ChemSpider 2D Image | 1,2-Cyclopentanedione | C5H6O2

1,2-Cyclopentanedione

  • Molecular FormulaC5H6O2
  • Average mass98.100 Da
  • Monoisotopic mass98.036781 Da
  • ChemSpider ID492605

More details:

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

1,2-Cyclopentandion [German] [ACD/IUPAC Name]
1,2-Cyclopentanedione [ACD/Index Name] [ACD/IUPAC Name]
1,2-Cyclopentanedione [French] [ACD/IUPAC Name]
3008-40-0 [RN]
"CYCLOPENTANE-1,2-DIONE"
10493-98-8 [RN]
2,3-Dimethyl-2H-1,4-thiazine-6-carboxamide [ACD/IUPAC Name]
Cyclopentane-1,2-dione
MFCD00045446

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

  • Gas Chromatography

    • Retention Index (Kovats):

      942 (estimated with error: 57) NIST Spectra mainlib_162182

    • Retention Index (Normal Alkane):

      1741.6 (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: 3008400; 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

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

Density: 1.2±0.1 g/cm3
Boiling Point: 174.0±9.0 °C at 760 mmHg
Vapour Pressure: 1.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.0±3.0 kJ/mol
Flash Point: 57.0±4.4 °C
Index of Refraction: 1.483
Molar Refractivity: 23.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.46
ACD/LogD (pH 5.5): -0.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 17.18
ACD/LogD (pH 7.4): -0.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 17.18
Polar Surface Area: 34 Å2
Polarizability: 9.2±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 81.7±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) =  -0.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  191.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  11.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.776  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.787e+005
       log Kow used: -0.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48692 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.286E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.96  (KowWin est)
  Log Kaw used:  -5.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.368
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7008
   Biowin2 (Non-Linear Model)     :   0.8342
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9824  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7062  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4795
   Biowin6 (MITI Non-Linear Model):   0.5994
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4760
 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):  94.8 Pa (0.711 mm Hg)
  Log Koa (Koawin est  ): 4.368
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.16E-008 
       Octanol/air (Koa) model:  5.73E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.14E-006 
       Mackay model           :  2.53E-006 
       Octanol/air (Koa) model:  4.58E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.4341 E-12 cm3/molecule-sec
      Half-Life =     3.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    37.375 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.84E-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 = 0.500 (BCF = 3.162)
       log Kow used: -0.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5044  hours   (210.1 days)
    Half-Life from Model Lake :  5.51E+004  hours   (2296 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.82            74.8         1000       
   Water     41.7            360          1000       
   Soil      56.4            720          1000       
   Sediment  0.0764          3.24e+003    0          
     Persistence Time: 473 hr

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