ChemSpider 2D Image | 2,6-Di-tert-butyl-4-methylcyclohexanol | C15H30O

2,6-Di-tert-butyl-4-methylcyclohexanol

  • Molecular FormulaC15H30O
  • Average mass226.398 Da
  • Monoisotopic mass226.229660 Da
  • ChemSpider ID2062458

More details:






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

2,6-Bis(1,1-dimethylethyl)-4-methylcyclohexanol
2,6-Di-tert-butyl-4-methylcyclohexanol
4-Methyl-2,6-bis(2-methyl-2-propanyl)cyclohexanol [ACD/IUPAC Name]
4-Methyl-2,6-bis(2-methyl-2-propanyl)cyclohexanol [German] [ACD/IUPAC Name]
4-Méthyl-2,6-bis(2-méthyl-2-propanyl)cyclohexanol [French] [ACD/IUPAC Name]
Cyclohexanol, 2,6-bis(1,1-dimethylethyl)-4-methyl- [ACD/Index Name]
[163119-16-2] [RN]
1,3-Di(tert-butyl)-2-hydroxy-5-methylcyclohexane
163119-16-2 [RN]
2,6-bis(tert-butyl)-4-methylcyclohexan-1-ol
More...

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

Density: 0.9±0.1 g/cm3
Boiling Point: 269.9±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 59.0±6.0 kJ/mol
Flash Point: 112.2±10.9 °C
Index of Refraction: 1.462
Molar Refractivity: 70.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.27
ACD/LogD (pH 5.5): 4.58
ACD/BCF (pH 5.5): 1782.90
ACD/KOC (pH 5.5): 7391.87
ACD/LogD (pH 7.4): 4.58
ACD/BCF (pH 7.4): 1782.90
ACD/KOC (pH 7.4): 7391.87
Polar Surface Area: 20 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 30.8±3.0 dyne/cm
Molar Volume: 255.9±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) =  5.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  277.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  47.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000365  (Modified Grain method)
    Subcooled liquid VP: 0.000581 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):  1.651
       log Kow used: 5.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.617 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.27E-005  atm-m3/mole
   Group Method:   2.08E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.586E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.61  (KowWin est)
  Log Kaw used:  -2.591  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.201
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4306
   Biowin2 (Non-Linear Model)     :   0.0734
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4346  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3437  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4271
   Biowin6 (MITI Non-Linear Model):   0.1075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3388
 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):  0.0775 Pa (0.000581 mm Hg)
  Log Koa (Koawin est  ): 8.201
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.87E-005 
       Octanol/air (Koa) model:  3.9E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0014 
       Mackay model           :  0.00309 
       Octanol/air (Koa) model:  0.00311 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.5648 E-12 cm3/molecule-sec
      Half-Life =     0.435 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.225 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00224 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  696.7
      Log Koc:  2.843 

 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 = 3.623 (BCF = 4199)
       log Kow used: 5.61 (estimated)

 Volatilization from Water:
    Henry LC:  0.000208 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      5.771  hours
    Half-Life from Model Lake :      189.1  hours   (7.88 days)

 Removal In Wastewater Treatment:
    Total removal:              89.63  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.41  percent
    Total to Air:                0.48  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.319           10.4         1000       
   Water     5.57            900          1000       
   Soil      50.4            1.8e+003     1000       
   Sediment  43.7            8.1e+003     0          
     Persistence Time: 1.72e+003 hr




                    

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