ChemSpider 2D Image | 3-Cyclohexyldodecane | C18H36

3-Cyclohexyldodecane

  • Molecular FormulaC18H36
  • Average mass252.478 Da
  • Monoisotopic mass252.281708 Da
  • ChemSpider ID457322

More details:

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

(1-Ethyldecyl)cyclohexane
13151-83-2 [RN]
3-Cyclohexyldodecane
3-Dodecanylcyclohexan [German] [ACD/IUPAC Name]
3-Dodecanylcyclohexane [ACD/IUPAC Name]
3-Dodécanylcyclohexane [French] [ACD/IUPAC Name]
Cyclohexane, (1-ethyldecyl)- [ACD/Index Name]
Dodecane, 3-cyclohexyl-
(1-Ethyldecyl)cyclohexane, 9CI
(DODECAN-3-YL)CYCLOHEXANE
More...

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

  • Gas Chromatography

    • Retention Index (Kovats):

      1810 (estimated with error: 39) NIST Spectra mainlib_61152
      1822 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 200 C; CAS no: 13151832; Active phase: Apiezon; Data type: Kovats RI; Authors: Schomburg, G., Gaschromatographische Retentionsdaten und struktur chemischer verbindungen. III. Alkylverzweigte und ungesattigte cyclische Kohlenwasserstoffe, J. Chromatogr., 23, 1966, 18-41.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 327.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 54.7±0.8 kJ/mol
Flash Point: 145.3±12.3 °C
Index of Refraction: 1.454
Molar Refractivity: 83.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 9.54
ACD/LogD (pH 5.5): 9.00
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1882450.38
ACD/LogD (pH 7.4): 9.00
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1882450.38
Polar Surface Area: 0 Å2
Polarizability: 33.0±0.5 10-24cm3
Surface Tension: 29.8±3.0 dyne/cm
Molar Volume: 307.1±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) =  8.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  305.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  20.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00277  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.0001599
       log Kow used: 8.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.1883e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.64E+000  atm-m3/mole
   Group Method:   1.77E+001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.755E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.92  (KowWin est)
  Log Kaw used:  2.495  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.425
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7358
   Biowin2 (Non-Linear Model)     :   0.7802
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9395  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7525  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4670
   Biowin6 (MITI Non-Linear Model):   0.5236
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1333
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.6557
     BioHC Half-Life (days)     :  45.2540

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.369 Pa (0.00277 mm Hg)
  Log Koa (Koawin est  ): 6.425
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.12E-006 
       Octanol/air (Koa) model:  6.53E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000293 
       Mackay model           :  0.000649 
       Octanol/air (Koa) model:  5.22E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.8089 E-12 cm3/molecule-sec
      Half-Life =     0.399 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.788 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000471 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.215E+005
      Log Koc:  5.345 

 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 = 0.677 (BCF = 4.755)
       log Kow used: 8.92 (estimated)

 Volatilization from Water:
    Henry LC:  7.64 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.622  hours
    Half-Life from Model Lake :      150.9  hours   (6.289 days)

 Removal In Wastewater Treatment:
    Total removal:              94.90  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    88.39  percent
    Total to Air:                5.82  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.328           9.58         1000       
   Water     3.75            360          1000       
   Soil      27.8            720          1000       
   Sediment  68.1            3.24e+003    0          
     Persistence Time: 1.24e+003 hr

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