ChemSpider 2D Image | UNII:BN3X10944G | C11H22O

UNII:BN3X10944G

  • Molecular FormulaC11H22O
  • Average mass170.292 Da
  • Monoisotopic mass170.167068 Da
  • ChemSpider ID96071

More details:






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

266-815-0 [EINECS]
2-tert-Butyl-4-methylcyclohexanol
4-Methyl-2-(2-methyl-2-propanyl)cyclohexanol [ACD/IUPAC Name]
4-Methyl-2-(2-methyl-2-propanyl)cyclohexanol [German] [ACD/IUPAC Name]
4-Méthyl-2-(2-méthyl-2-propanyl)cyclohexanol [French] [ACD/IUPAC Name]
Cyclohexanol, 2-(1,1-dimethylethyl)-4-methyl- [ACD/Index Name]
UNII:BN3X10944G
2-(1,1-dimethylethyl)-4-methylcyclohexan-1-ol
2-TERT-BUTYL-4-METHYLCYCLOHEXAN-1-OL
67634-11-1 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 219.9±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 53.1±6.0 kJ/mol
Flash Point: 88.9±10.9 °C
Index of Refraction: 1.462
Molar Refractivity: 52.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.55
ACD/LogD (pH 5.5): 3.51
ACD/BCF (pH 5.5): 273.44
ACD/KOC (pH 5.5): 1931.57
ACD/LogD (pH 7.4): 3.51
ACD/BCF (pH 7.4): 273.44
ACD/KOC (pH 7.4): 1931.57
Polar Surface Area: 20 Å2
Polarizability: 20.7±0.5 10-24cm3
Surface Tension: 31.2±3.0 dyne/cm
Molar Volume: 189.7±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  230.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  11.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0114  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  105.3
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  437.68 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-005  atm-m3/mole
   Group Method:   3.62E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.426E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -3.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.913
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6413
   Biowin2 (Non-Linear Model)     :   0.4963
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7707  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5780  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5324
   Biowin6 (MITI Non-Linear Model):   0.3570
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0746
 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):  1.43 Pa (0.0107 mm Hg)
  Log Koa (Koawin est  ): 6.913
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1E-006 
       Octanol/air (Koa) model:  2.01E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.59E-005 
       Mackay model           :  0.000168 
       Octanol/air (Koa) model:  0.000161 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.8660 E-12 cm3/molecule-sec
      Half-Life =     0.489 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.870 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000122 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  95.64
      Log Koc:  1.981 

 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 = 2.253 (BCF = 178.9)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      22.44  hours
    Half-Life from Model Lake :      354.2  hours   (14.76 days)

 Removal In Wastewater Treatment:
    Total removal:              24.26  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.50  percent
    Total to Air:                1.49  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.14            11.7         1000       
   Water     22.3            360          1000       
   Soil      74.6            720          1000       
   Sediment  1.97            3.24e+003    0          
     Persistence Time: 462 hr




                    

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