ChemSpider 2D Image | 1-(Cyclohexylmethyl)-3-methylcyclohexane | C14H26

1-(Cyclohexylmethyl)-3-methylcyclohexane

  • Molecular FormulaC14H26
  • Average mass194.356 Da
  • Monoisotopic mass194.203445 Da
  • ChemSpider ID126336

More details:

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

1-(Cyclohexylmethyl)-3-methylcyclohexan [German] [ACD/IUPAC Name]
1-(Cyclohexylmethyl)-3-methylcyclohexane [ACD/IUPAC Name]
1-(Cyclohexylméthyl)-3-méthylcyclohexane [French] [ACD/IUPAC Name]
Cyclohexane, 1-(cyclohexylmethyl)-3-methyl- [ACD/Index Name]
3-Methylcyclohexylcyclohexylmethane
54823-96-0 [RN]
66826-97-9 [RN]
Cyclohexane, 1-(cyclohexylmethyl)-3-methyl-, cis-
Cyclohexane, 1-(cyclohexylmethyl)-3-methyl-, trans-

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

Density: 0.9±0.1 g/cm3
Boiling Point: 264.9±7.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 48.3±0.8 kJ/mol
Flash Point: 103.3±11.7 °C
Index of Refraction: 1.466
Molar Refractivity: 62.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.96
ACD/LogD (pH 5.5): 6.02
ACD/BCF (pH 5.5): 22108.40
ACD/KOC (pH 5.5): 44814.66
ACD/LogD (pH 7.4): 6.02
ACD/BCF (pH 7.4): 22108.40
ACD/KOC (pH 7.4): 44814.66
Polar Surface Area: 0 Å2
Polarizability: 24.9±0.5 10-24cm3
Surface Tension: 30.2±3.0 dyne/cm
Molar Volume: 226.5±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) =  6.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  253.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  9.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0364  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.02238
       log Kow used: 6.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.041226 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E+000  atm-m3/mole
   Group Method:   6.14E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.159E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.77  (KowWin est)
  Log Kaw used:  1.649  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.121
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6550
   Biowin2 (Non-Linear Model)     :   0.5619
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7697  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5673  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3986
   Biowin6 (MITI Non-Linear Model):   0.2899
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1793
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.3399
     BioHC Half-Life (days)     :  21.8704

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.79 Pa (0.0359 mm Hg)
  Log Koa (Koawin est  ): 5.121
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.27E-007 
       Octanol/air (Koa) model:  3.24E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.26E-005 
       Mackay model           :  5.01E-005 
       Octanol/air (Koa) model:  2.59E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.4530 E-12 cm3/molecule-sec
      Half-Life =     0.437 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.249 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.64E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.829E+004
      Log Koc:  4.262 

 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 = 4.514 (BCF = 3.266e+004)
       log Kow used: 6.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.09 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.423  hours
    Half-Life from Model Lake :      132.4  hours   (5.518 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.57  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    67.19  percent
    Total to Air:               31.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.465           10.5         1000       
   Water     4.51            360          1000       
   Soil      29.6            720          1000       
   Sediment  65.4            3.24e+003    0          
     Persistence Time: 1.08e+003 hr

Click to predict properties on the Chemicalize site


Advertisement