ChemSpider 2D Image | 4-tert-Butylcyclohexanone | C10H18O


  • Molecular FormulaC10H18O
  • Average mass154.249 Da
  • Monoisotopic mass154.135757 Da
  • ChemSpider ID7114

More details:

Featured data source

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

4-(2-Methyl-2-propanyl)cyclohexanon [German] [ACD/IUPAC Name]
4-(2-Methyl-2-propanyl)cyclohexanone [ACD/IUPAC Name]
4-(2-Méthyl-2-propanyl)cyclohexanone [French] [ACD/IUPAC Name]
98-53-3 [RN]

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

19830_FLUKA [DBID]
AI3-00126 [DBID]
AI3-04092 [DBID]
BRN 0507309 [DBID]
C 64 [DBID]
C14200 [DBID]
Caswell No. 130E [DBID]
EPA Pesticide Chemical Code 064113 [DBID]
MFCD00001642 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 225.1±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.2±3.0 kJ/mol
Flash Point: 96.1±0.0 °C
Index of Refraction: 1.456
Molar Refractivity: 46.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.48
ACD/LogD (pH 5.5): 2.84
ACD/BCF (pH 5.5): 85.32
ACD/KOC (pH 5.5): 839.20
ACD/LogD (pH 7.4): 2.84
ACD/BCF (pH 7.4): 85.32
ACD/KOC (pH 7.4): 839.20
Polar Surface Area: 17 Å2
Polarizability: 18.2±0.5 10-24cm3
Surface Tension: 31.4±3.0 dyne/cm
Molar Volume: 169.2±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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  210.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  8.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.173  (Modified Grain method)
    MP  (exp database):  48.5 deg C
    BP  (exp database):  114 @ 20 mm Hg deg C
    Subcooled liquid VP: 0.284 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):  239.8
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1262.1 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]:  1.464E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -2.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.097
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4970
   Biowin2 (Non-Linear Model)     :   0.2046
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6237  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4495  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5312
   Biowin6 (MITI Non-Linear Model):   0.5448
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5694
 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):  37.9 Pa (0.284 mm Hg)
  Log Koa (Koawin est  ): 5.097
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.92E-008 
       Octanol/air (Koa) model:  3.07E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.86E-006 
       Mackay model           :  6.34E-006 
       Octanol/air (Koa) model:  2.46E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.7959 E-12 cm3/molecule-sec
      Half-Life =     0.723 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.675 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.6E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  108.1
      Log Koc:  2.034 

 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 = 1.537 (BCF = 34.47)
       log Kow used: 2.91 (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:               8.49  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.77  percent
    Total to Air:                3.61  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.01            17.3         1000       
   Water     17.1            900          1000       
   Soil      81.6            1.8e+003     1000       
   Sediment  0.319           8.1e+003     0          
     Persistence Time: 894 hr


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