ChemSpider 2D Image | 2-Tert-Butylcyclohexanol | C10H20O

2-Tert-Butylcyclohexanol

  • Molecular FormulaC10H20O
  • Average mass156.265 Da
  • Monoisotopic mass156.151413 Da
  • ChemSpider ID24282

More details:

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

13491-79-7 [RN]
1-Methyl-4-isopropyl cyclohexan-3-ol
2-(2-Methyl-2-propanyl)cyclohexanol [ACD/IUPAC Name]
2-(2-Methyl-2-propanyl)cyclohexanol [German] [ACD/IUPAC Name]
2-(2-Méthyl-2-propanyl)cyclohexanol [French] [ACD/IUPAC Name]
2-(tert-butyl)cyclohexan-1-ol
2-(TERT-BUTYL)CYCLOHEXANOL
236-806-6 [EINECS]
2-Tert-Butylcyclohexanol
2-TERT-BUTYLCYCLOHEXANOL, CIS-
More...

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

MFCD00001472 [DBID]
187828_ALDRICH [DBID]
9T74YJB0Y3 [DBID]
AI3Y3W3599 [DBID]
NSC 17482 [DBID]
NSC108293 [DBID]
NSC17482 [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: 206.9±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.9 mmHg at 25°C
Enthalpy of Vaporization: 51.6±6.0 kJ/mol
Flash Point: 79.4±0.0 °C
Index of Refraction: 1.471
Molar Refractivity: 47.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.06
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 110.16
ACD/KOC (pH 5.5): 1007.59
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 110.16
ACD/KOC (pH 7.4): 1007.59
Polar Surface Area: 20 Å2
Polarizability: 18.8±0.5 10-24cm3
Surface Tension: 34.1±3.0 dyne/cm
Molar Volume: 169.7±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) =  3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  216.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  4.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0158  (Modified Grain method)
    MP  (exp database):  45 deg C
    Subcooled liquid VP: 0.024 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):  278
       log Kow used: 3.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1326.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-005  atm-m3/mole
   Group Method:   2.13E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.169E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (KowWin est)
  Log Kaw used:  -3.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.627
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6479
   Biowin2 (Non-Linear Model)     :   0.5459
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8017  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5983  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5810
   Biowin6 (MITI Non-Linear Model):   0.5406
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0053
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.2 Pa (0.024 mm Hg)
  Log Koa (Koawin est  ): 6.627
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.37E-007 
       Octanol/air (Koa) model:  1.04E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.39E-005 
       Mackay model           :  7.5E-005 
       Octanol/air (Koa) model:  8.32E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.1767 E-12 cm3/molecule-sec
      Half-Life =     0.530 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.361 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.44E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  59.05
      Log Koc:  1.771 

 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 = 1.931 (BCF = 85.34)
       log Kow used: 3.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      35.64  hours   (1.485 days)
    Half-Life from Model Lake :      493.6  hours   (20.57 days)

 Removal In Wastewater Treatment:
    Total removal:              12.32  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.10  percent
    Total to Air:                1.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.19            12.7         1000       
   Water     23.6            360          1000       
   Soil      74.4            720          1000       
   Sediment  0.889           3.24e+003    0          
     Persistence Time: 460 hr

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