ChemSpider 2D Image | tert-pentylcyclohexane | C11H22

tert-pentylcyclohexane

  • Molecular FormulaC11H22
  • Average mass154.292 Da
  • Monoisotopic mass154.172150 Da
  • ChemSpider ID221120

More details:






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

(2-Methyl-2-butanyl)cyclohexan [German] [ACD/IUPAC Name]
(2-Methyl-2-butanyl)cyclohexane [ACD/IUPAC Name]
(2-Méthyl-2-butanyl)cyclohexane [French] [ACD/IUPAC Name]
(2-Methylbutan-2-yl)cyclohexane
2-Cyclohexyl-2-methylbutane
2-Methyl-2-cyclohexylbutane
31797-64-5 [RN]
Cyclohexane, (1,1-dimethylpropyl)- [ACD/Index Name]
Cyclohexane, tert-pentyl-
tert-pentylcyclohexane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCIOpen2_000388 [DBID]
NSC74188 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1094 (estimated with error: 39) NIST Spectra mainlib_113923, replib_5023, replib_69816
      1130 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 60 C; CAS no: 31797645; Active phase: Apiezon L; Carrier gas: N2; Data type: Kovats RI; Authors: Louis, R., Kovats-index-tafeln zur gaschromatographischen analyse von kohlenwasserstoffgemischen, Erdoel Kohle Erdgas Petrochem., 24(2), 1971, 88-94.) NIST Spectra nist ri
    • Retention Index (Linear):

      1100 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 30 C; End T: 220 C; CAS no: 31797645; Active phase: Petrocol DH; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: White, C.M.; Hackett, J.; Anderson, R.R.; Kail, S.; Spock, P.S., Linear temperature programmed retention indices of gasoline range hydrocarbons and chlorinated hydrocarbons on cross-linked polydimethylsiloxane, J. Hi. Res. Chromatogr., 15, 1992, 105-120.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 190.6±7.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.2 mmHg at 25°C
Enthalpy of Vaporization: 40.9±0.8 kJ/mol
Flash Point: 59.6±11.7 °C
Index of Refraction: 1.446
Molar Refractivity: 50.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.64
ACD/LogD (pH 5.5): 5.20
ACD/BCF (pH 5.5): 5246.88
ACD/KOC (pH 5.5): 16006.56
ACD/LogD (pH 7.4): 5.20
ACD/BCF (pH 7.4): 5246.88
ACD/KOC (pH 7.4): 16006.56
Polar Surface Area: 0 Å2
Polarizability: 20.0±0.5 10-24cm3
Surface Tension: 28.0±3.0 dyne/cm
Molar Volume: 189.2±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) =  5.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  174.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -30.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.4707
       log Kow used: 5.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.47359 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]:  7.505E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.45  (KowWin est)
  Log Kaw used:  1.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.817
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4902
   Biowin2 (Non-Linear Model)     :   0.2879
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6461  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4717  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4824
   Biowin6 (MITI Non-Linear Model):   0.5028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2715
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.4111
     BioHC Half-Life (days)     :  25.7690

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  211 Pa (1.58 mm Hg)
  Log Koa (Koawin est  ): 3.817
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E-008 
       Octanol/air (Koa) model:  1.61E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.14E-007 
       Mackay model           :  1.14E-006 
       Octanol/air (Koa) model:  1.29E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.3260 E-12 cm3/molecule-sec
      Half-Life =     0.868 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.413 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.27E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2346
      Log Koc:  3.370 

 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 = 3.494 (BCF = 3117)
       log Kow used: 5.45 (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:    55.51  percent
    Total to Air:               44.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.51            20.8         1000       
   Water     10.7            900          1000       
   Soil      24.9            1.8e+003     1000       
   Sediment  61.9            8.1e+003     0          
     Persistence Time: 696 hr




                    

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