ChemSpider 2D Image | 2,2-Dimethylcyclohexanone | C8H14O


  • Molecular FormulaC8H14O
  • Average mass126.196 Da
  • Monoisotopic mass126.104462 Da
  • ChemSpider ID120674

More details:

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

2,2-Dimethylcyclohexanon [German] [ACD/IUPAC Name]
2,2-Dimethylcyclohexanone [ACD/IUPAC Name]
2,2-Diméthylcyclohexanone [French] [ACD/IUPAC Name]
215-589-1 [EINECS]
Cyclohexanone, 2,2-dimethyl- [ACD/Index Name]
1193-47-1 [RN]
1333-44-4 [RN]
2,2-Dimethyl cyclohexan-1-one

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

NSC20553 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 170.6±8.0 °C at 760 mmHg
Vapour Pressure: 1.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.7±3.0 kJ/mol
Flash Point: 50.1±10.7 °C
Index of Refraction: 1.438
Molar Refractivity: 37.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.79
ACD/LogD (pH 5.5): 1.61
ACD/BCF (pH 5.5): 9.76
ACD/KOC (pH 5.5): 177.82
ACD/LogD (pH 7.4): 1.61
ACD/BCF (pH 7.4): 9.76
ACD/KOC (pH 7.4): 177.82
Polar Surface Area: 17 Å2
Polarizability: 14.7±0.5 10-24cm3
Surface Tension: 27.0±3.0 dyne/cm
Molar Volume: 141.4±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) =  2.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  180.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -1.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -20.5 deg C
    BP  (exp database):  172 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1874
       log Kow used: 2.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7306.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.01E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.692E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.00  (KowWin est)
  Log Kaw used:  -2.434  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.434
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5104
   Biowin2 (Non-Linear Model)     :   0.2770
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6857  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4900  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6018
   Biowin6 (MITI Non-Linear Model):   0.7502
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5292
 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):  232 Pa (1.74 mm Hg)
  Log Koa (Koawin est  ): 4.434
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E-008 
       Octanol/air (Koa) model:  6.67E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.67E-007 
       Mackay model           :  1.03E-006 
       Octanol/air (Koa) model:  5.33E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.2963 E-12 cm3/molecule-sec
      Half-Life =     0.870 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.438 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.51E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  37.21
      Log Koc:  1.571 

 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 = 0.838 (BCF = 6.882)
       log Kow used: 2.00 (estimated)

 Volatilization from Water:
    Henry LC:  9.01E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      8.446  hours
    Half-Life from Model Lake :      186.3  hours   (7.764 days)

 Removal In Wastewater Treatment:
    Total removal:               6.61  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.07  percent
    Total to Air:                4.44  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.36            20.9         1000       
   Water     30.5            900          1000       
   Soil      67.1            1.8e+003     1000       
   Sediment  0.118           8.1e+003     0          
     Persistence Time: 551 hr


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