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

2-Methyl-1,3-cyclopentadione

  • Molecular FormulaC6H8O2
  • Average mass112.127 Da
  • Monoisotopic mass112.052429 Da
  • ChemSpider ID12464

More details:



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

1,3-Cyclopentanedione, 2-methyl- [ACD/Index Name]
2-Methyl-1,3-cyclopentadione
2-Methyl-1,3-cyclopentandion [German] [ACD/IUPAC Name]
2-Methyl-1,3-cyclopentanedione [ACD/IUPAC Name]
2-Méthyl-1,3-cyclopentanedione [French] [ACD/IUPAC Name]
2-Methylcyclopentan-1,3-dion
2-methylcyclopentane-1,3-dione
212-153-2 [EINECS]
2-Methyl cyclopentane-1,3-dione
2-Methyl-1, 3-cyclopentadione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

117021_ALDRICH [DBID]
66515_FLUKA [DBID]
AC-907/25014141 [DBID]
ghl.PDMitscherleg0.841 [DBID]
NSC54458 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 218.0±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.4±3.0 kJ/mol
Flash Point: 78.5±19.6 °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: -0.78
ACD/LogD (pH 5.5): 0.40
ACD/BCF (pH 5.5): 1.18
ACD/KOC (pH 5.5): 39.26
ACD/LogD (pH 7.4): 0.40
ACD/BCF (pH 7.4): 1.18
ACD/KOC (pH 7.4): 39.24
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) =  0.36

 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):  5.298e+004
       log Kow used: 0.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.9581e+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 :   1.95E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.103E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.36  (KowWin est)
  Log Kaw used:  -6.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.458
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7078
   Biowin2 (Non-Linear Model)     :   0.6249
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9064  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6415  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6663
   Biowin6 (MITI Non-Linear Model):   0.7889
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2278
 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):  48.7 Pa (0.365 mm Hg)
  Log Koa (Koawin est  ): 6.458
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.16E-008 
       Octanol/air (Koa) model:  7.05E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.23E-006 
       Mackay model           :  4.93E-006 
       Octanol/air (Koa) model:  5.64E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.7257 E-12 cm3/molecule-sec
      Half-Life =     2.263 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.160 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    :  1.269
      Log Koc:  0.104 

 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: 0.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.95E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.179E+004  hours   (1325 days)
    Half-Life from Model Lake : 3.469E+005  hours   (1.446E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.415           54.3         1000       
   Water     38.6            360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0722          3.24e+003    0          
     Persistence Time: 552 hr




                    

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