ChemSpider 2D Image | 3,3,5,5-Tetramethylcyclohexanone | C10H18O


  • Molecular FormulaC10H18O
  • Average mass154.249 Da
  • Monoisotopic mass154.135757 Da
  • ChemSpider ID76135

More details:

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

3,3,5,5-Tetramethylcyclohexanon [German] [ACD/IUPAC Name]
3,3,5,5-Tetramethylcyclohexanone [ACD/IUPAC Name]
3,3,5,5-Tétraméthylcyclohexanone [French] [ACD/IUPAC Name]
Cyclohexanone, 3,3,5,5-tetramethyl- [ACD/Index Name]
14376-79-5 [RN]
238-350-3 [EINECS]
3,3,5, 5-Tetramethylcyclohexanone
3,3,5,5-Tetramethyl cyclohexanone

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

MFCD00001640 [DBID]
NSC91511 [DBID]
ZINC01592407 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 193.8±8.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.0±3.0 kJ/mol
Flash Point: 73.3±0.0 °C
Index of Refraction: 1.430
Molar Refractivity: 46.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.83
ACD/LogD (pH 5.5): 2.66
ACD/BCF (pH 5.5): 61.72
ACD/KOC (pH 5.5): 665.57
ACD/LogD (pH 7.4): 2.66
ACD/BCF (pH 7.4): 61.72
ACD/KOC (pH 7.4): 665.57
Polar Surface Area: 17 Å2
Polarizability: 18.4±0.5 10-24cm3
Surface Tension: 24.2±3.0 dyne/cm
Molar Volume: 179.8±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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  204.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.376  (Modified Grain method)
    Subcooled liquid VP: 0.391 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  258.2
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1153 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-004  atm-m3/mole
   Group Method:   7.39E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.956E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -2.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.057
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3131
   Biowin2 (Non-Linear Model)     :   0.0439
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4116  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2961  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5670
   Biowin6 (MITI Non-Linear Model):   0.6204
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9026
 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):  52.1 Pa (0.391 mm Hg)
  Log Koa (Koawin est  ): 5.057
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.75E-008 
       Octanol/air (Koa) model:  2.8E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.08E-006 
       Mackay model           :  4.6E-006 
       Octanol/air (Koa) model:  2.24E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.8054 E-12 cm3/molecule-sec
      Half-Life =     2.811 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    33.729 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.34E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  85.57
      Log Koc:  1.932 

 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 = 1.508 (BCF = 32.24)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  7.39E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      11.11  hours
    Half-Life from Model Lake :      225.3  hours   (9.388 days)

 Removal In Wastewater Treatment:
    Total removal:               8.24  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.51  percent
    Total to Air:                3.62  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.45            67.5         1000       
   Water     17.3            900          1000       
   Soil      80              1.8e+003     1000       
   Sediment  0.296           8.1e+003     0          
     Persistence Time: 901 hr


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