ChemSpider 2D Image | 3,3-Dimethylcyclohexanone | C8H14O

3,3-Dimethylcyclohexanone

  • Molecular FormulaC8H14O
  • Average mass126.196 Da
  • Monoisotopic mass126.104462 Da
  • ChemSpider ID68799

More details:

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

1524133 [Beilstein]
2979-19-3 [RN]
3,3-Dimethylcyclohexan-1-one [ACD/IUPAC Name]
3,3-Dimethylcyclohexanon [German] [ACD/IUPAC Name]
3,3-Dimethylcyclohexanone [ACD/IUPAC Name]
3,3-Diméthylcyclohexanone [French] [ACD/IUPAC Name]
Cyclohexanone, 3,3-dimethyl- [ACD/Index Name]
L6VTJ C1 C1 [WLN]
MFCD00040178 [MDL number]
[2979-19-3] [RN]
More...

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

674893_ALDRICH [DBID]
BIBF-1120 [DBID]
CCRIS 4693 [DBID]

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

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): 1.68
ACD/BCF (pH 5.5): 11.22
ACD/KOC (pH 5.5): 196.44
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 11.22
ACD/KOC (pH 7.4): 196.44
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):  1.32  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  180 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:   3.08E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.170E-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):  161 Pa (1.21 mm Hg)
  Log Koa (Koawin est  ): 4.434
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.86E-008 
       Octanol/air (Koa) model:  6.67E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.72E-007 
       Mackay model           :  1.49E-006 
       Octanol/air (Koa) model:  5.33E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.9512 E-12 cm3/molecule-sec
      Half-Life =     1.345 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.142 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.08E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  36.01
      Log Koc:  1.556 

 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:  3.08E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       22.5  hours
    Half-Life from Model Lake :      339.7  hours   (14.15 days)

 Removal In Wastewater Treatment:
    Total removal:               3.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.12  percent
    Total to Air:                1.65  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.06            32.3         1000       
   Water     30.3            900          1000       
   Soil      67.5            1.8e+003     1000       
   Sediment  0.117           8.1e+003     0          
     Persistence Time: 693 hr

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