ChemSpider 2D Image | (2-Methylbutyl)cyclohexane | C11H22

(2-Methylbutyl)cyclohexane

  • Molecular FormulaC11H22
  • Average mass154.292 Da
  • Monoisotopic mass154.172150 Da
  • ChemSpider ID126259

More details:






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

(2-Methylbutyl)cyclohexan [German] [ACD/IUPAC Name]
(2-Methylbutyl)cyclohexane [ACD/IUPAC Name]
(2-Méthylbutyl)cyclohexane [French] [ACD/IUPAC Name]
54105-77-0 [RN]
Cyclohexane, (2-methylbutyl)- [ACD/Index Name]
(2-methyl butyl)cyclohexane
2-methylbutylcyclohexane
MFCD00061062

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

Density: 0.8±0.1 g/cm3
Boiling Point: 197.2±7.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.2 mmHg at 25°C
Enthalpy of Vaporization: 41.6±0.8 kJ/mol
Flash Point: 63.0±11.7 °C
Index of Refraction: 1.437
Molar Refractivity: 50.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.82
ACD/LogD (pH 5.5): 5.17
ACD/BCF (pH 5.5): 5008.04
ACD/KOC (pH 5.5): 15481.57
ACD/LogD (pH 7.4): 5.17
ACD/BCF (pH 7.4): 5008.04
ACD/KOC (pH 7.4): 15481.57
Polar Surface Area: 0 Å2
Polarizability: 20.2±0.5 10-24cm3
Surface Tension: 26.8±3.0 dyne/cm
Molar Volume: 193.9±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) =  5.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  182.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -37.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.4372
       log Kow used: 5.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.32247 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E+000  atm-m3/mole
   Group Method:   1.58E+000  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.526E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.48  (KowWin est)
  Log Kaw used:  1.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.847
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6741
   Biowin2 (Non-Linear Model)     :   0.6937
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8582  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6251  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4132
   Biowin6 (MITI Non-Linear Model):   0.4806
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0025
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.1908
     BioHC Half-Life (days)     :  15.5185

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  144 Pa (1.08 mm Hg)
  Log Koa (Koawin est  ): 3.847
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08E-008 
       Octanol/air (Koa) model:  1.73E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.52E-007 
       Mackay model           :  1.67E-006 
       Octanol/air (Koa) model:  1.38E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.5068 E-12 cm3/molecule-sec
      Half-Life =     0.648 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.776 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.21E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2853
      Log Koc:  3.455 

 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 = 3.523 (BCF = 3332)
       log Kow used: 5.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.05 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.268  hours
    Half-Life from Model Lake :        118  hours   (4.916 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.79  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    55.85  percent
    Total to Air:               43.76  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.1             15.6         1000       
   Water     15.1            360          1000       
   Soil      35.9            720          1000       
   Sediment  45.9            3.24e+003    0          
     Persistence Time: 387 hr




                    

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