ChemSpider 2D Image | 4-Tert-butyl-1-phenylcyclohexanol | C16H24O

4-Tert-butyl-1-phenylcyclohexanol

  • Molecular FormulaC16H24O
  • Average mass232.361 Da
  • Monoisotopic mass232.182709 Da
  • ChemSpider ID317284

More details:

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

4-(2-Methyl-2-propanyl)-1-phenylcyclohexanol [ACD/IUPAC Name]
4-(2-Methyl-2-propanyl)-1-phenylcyclohexanol [German] [ACD/IUPAC Name]
4-(2-Méthyl-2-propanyl)-1-phénylcyclohexanol [French] [ACD/IUPAC Name]
4-Tert-butyl-1-phenylcyclohexanol
4-Tert-Butyl-1-phenyl-cyclohexanol
Cyclohexanol, 4-(1,1-dimethylethyl)-1-phenyl- [ACD/Index Name]
19437-01-5 [RN]
4-(TERT-BUTYL)-1-PHENYLCYCLOHEXANOL
4-tert-butyl-1-phenylcyclohexan-1-ol
MFCD09908026
More...

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

AIDS160289 [DBID]
AIDS-160289 [DBID]
NCI60_005040 [DBID]
NSC616258 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 337.5±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.3±3.0 kJ/mol
Flash Point: 139.4±11.5 °C
Index of Refraction: 1.530
Molar Refractivity: 71.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.66
ACD/LogD (pH 5.5): 5.13
ACD/BCF (pH 5.5): 4657.96
ACD/KOC (pH 5.5): 14699.00
ACD/LogD (pH 7.4): 5.13
ACD/BCF (pH 7.4): 4657.96
ACD/KOC (pH 7.4): 14699.00
Polar Surface Area: 20 Å2
Polarizability: 28.5±0.5 10-24cm3
Surface Tension: 39.5±3.0 dyne/cm
Molar Volume: 232.3±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) =  5.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  318.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-005  (Modified Grain method)
    Subcooled liquid VP: 3.99E-005 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):  4.325
       log Kow used: 5.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.605 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.281E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.09  (KowWin est)
  Log Kaw used:  -4.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.389
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3972
   Biowin2 (Non-Linear Model)     :   0.1258
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2834  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2105  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2898
   Biowin6 (MITI Non-Linear Model):   0.1291
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7707
 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):  0.00532 Pa (3.99E-005 mm Hg)
  Log Koa (Koawin est  ): 9.389
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000564 
       Octanol/air (Koa) model:  0.000601 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.02 
       Mackay model           :  0.0432 
       Octanol/air (Koa) model:  0.0459 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.1048 E-12 cm3/molecule-sec
      Half-Life =     0.532 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.384 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0316 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2061
      Log Koc:  3.314 

 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 = 3.217 (BCF = 1649)
       log Kow used: 5.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      727.2  hours   (30.3 days)
    Half-Life from Model Lake :       8060  hours   (335.9 days)

 Removal In Wastewater Treatment:
    Total removal:              80.36  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.66  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.327           12.8         1000       
   Water     10.7            900          1000       
   Soil      59.2            1.8e+003     1000       
   Sediment  29.8            8.1e+003     0          
     Persistence Time: 1.52e+003 hr

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