ChemSpider 2D Image | 1-tert-Butyl-4-methylcyclohexane | C11H22

1-tert-Butyl-4-methylcyclohexane

  • Molecular FormulaC11H22
  • Average mass154.292 Da
  • Monoisotopic mass154.172150 Da
  • ChemSpider ID202615

More details:

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

1-Methyl-4-(2-methyl-2-propanyl)cyclohexan [German] [ACD/IUPAC Name]
1-Methyl-4-(2-methyl-2-propanyl)cyclohexane [ACD/IUPAC Name]
1-Méthyl-4-(2-méthyl-2-propanyl)cyclohexane [French] [ACD/IUPAC Name]
1-tert-Butyl-4-methylcyclohexane
Cyclohexane, 1-(1,1-dimethylethyl)-4-methyl- [ACD/Index Name]
75736-66-2 [RN]
Cyclohexane, 1-(1,1-dimethylethyl)-4-methyl-, cis
Cyclohexane, 1-(1,1-dimethylethyl)-4-methyl-, trans
CYCLOHEXANE,1-(1,1-DIMETHYLETHYL)-4-METHYL-
MFCD00061064 [MDL number]

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

NSC29904 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 184.2±7.0 °C at 760 mmHg
Vapour Pressure: 1.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 40.3±0.8 kJ/mol
Flash Point: 56.3±11.7 °C
Index of Refraction: 1.438
Molar Refractivity: 50.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.60
ACD/LogD (pH 5.5): 5.34
ACD/BCF (pH 5.5): 6776.31
ACD/KOC (pH 5.5): 19222.79
ACD/LogD (pH 7.4): 5.34
ACD/BCF (pH 7.4): 6776.31
ACD/KOC (pH 7.4): 19222.79
Polar Surface Area: 0 Å2
Polarizability: 20.0±0.5 10-24cm3
Surface Tension: 25.6±3.0 dyne/cm
Molar Volume: 192.7±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) =  5.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  167.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -34.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.3  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.5439
       log Kow used: 5.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.49371 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:   1.90E+000  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.585E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.37  (KowWin est)
  Log Kaw used:  1.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.737
      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)    :   0.4262
   Biowin6 (MITI Non-Linear Model):   0.3176
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2176
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.1863
     BioHC Half-Life (days)     :  15.3555

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  280 Pa (2.1 mm Hg)
  Log Koa (Koawin est  ): 3.737
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E-008 
       Octanol/air (Koa) model:  1.34E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.87E-007 
       Mackay model           :  8.57E-007 
       Octanol/air (Koa) model:  1.07E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.8664 E-12 cm3/molecule-sec
      Half-Life =     0.831 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.976 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.22E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1912
      Log Koc:  3.282 

 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 = 3.437 (BCF = 2737)
       log Kow used: 5.37 (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:              99.80  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    54.54  percent
    Total to Air:               45.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.81            20           1000       
   Water     12.2            900          1000       
   Soil      24.4            1.8e+003     1000       
   Sediment  60.6            8.1e+003     0          
     Persistence Time: 612 hr

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