ChemSpider 2D Image | Tetradecylcyclohexane | C20H40

Tetradecylcyclohexane

  • Molecular FormulaC20H40
  • Average mass280.532 Da
  • Monoisotopic mass280.312988 Da
  • ChemSpider ID14944

More details:






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

1795-18-2 [RN]
1-Cyclohexyltetradecane
217-274-4 [EINECS]
Cyclohexane, tetradecyl- [ACD/Index Name]
N-TETRADECYLCYCLOHEXANE
Tetradecylcyclohexan [German] [ACD/IUPAC Name]
Tetradecylcyclohexane [ACD/IUPAC Name]
Tétradécylcyclohexane [French] [ACD/IUPAC Name]
[1795-18-2]
Cyclohexane,tetradecyl-
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  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      2073 (estimated with error: 39) NIST Spectra mainlib_232976
      2016 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.1 mm; Column length: 6 m; Column type: Capillary; Start T: 120 C; CAS no: 1795182; Active phase: RTX-1; Phase thickness: 0.4 um; Data type: Kovats RI; Authors: Arey J.S.; Nelson R.K.; Xu L.; Reddy C.M., Using comprehensive two-dimensional gas chromatography retention indices to estimate environmental partitioning properties for a complete set of diesel fuel hydrocarbons, Anal. Chem., 77(22), 2005, 7172-7182.) NIST Spectra nist ri
      2072 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.3 mm; Column length: 22 m; Column type: Capillary; Start T: 210 C; CAS no: 1795182; Active phase: OV-101; Data type: Kovats RI; Authors: Kusmierz, J.; Malinski, E.; Czerwiec, W.; Szafranek, J., Kovats retention indices of high-molecular-weight monomethyl-, cyclopentyl-, cyclohexyl- and phenylalkanes, J. Chromatogr., 331, 1985, 219-228.) NIST Spectra nist ri
      2036 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.23 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 1795182; Active phase: OV-101; Data type: Kovats RI; Authors: Ohnishi, S.; Shibamoto, T., Volatile compounds from heated beef fat and beef fat with glycine, J. Agric. Food Chem., 32, 1984, 987-992.) NIST Spectra nist ri
      2043 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.23 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 1795182; Active phase: OV-101; Data type: Kovats RI; Authors: Ohnishi, S.; Shibamoto, T., Volatile compounds from heated beef fat and beef fat with glycine, J. Agric. Food Chem., 32, 1984, 987-992.) NIST Spectra nist ri
      2079 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; Start T: 130 C; CAS no: 1795182; Active phase: Methyl Silicone; Data type: Kovats RI; Authors: Antheaume, J.; Guiochon, G., Application de la chromatographie en phase gazeuse a l'etude de la composition des fractions moyennes d'un brut petrolier, Bull. Soc. Chim. Fr., 2, 1965, 298-307.) NIST Spectra nist ri
      2071 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60C(1.5min)=> 20C/min=>130C => 4C/min=> 315C (90min); CAS no: 1795182; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Kenig, F.; Simons, D.-J.H.; Crich, D.; Cowen, J.P.; Ventura, G.T.; Rehbein-Khalily, T., Structure and distribution of branched aliphatic alkanes with quaternary carbon atoms in Cenomanian and Turonian black shales of Pasquia Hills (Saskatchewan, Canada), Org. Geochem., 36, 2005, 117-138.) NIST Spectra nist ri
      2079.1 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 40 m; Column type: Capillary; Start T: 210 C; CAS no: 1795182; Active phase: SE-52; Carrier gas: He; Data type: Kovats RI; Authors: Kusmierz, J.; Malinski, E.; Czerwiec, W.; Szafranek, J., Kovats retention indices of high-molecular-weight monomethyl-, cyclopentyl-, cyclohexyl- and phenylalkanes, J. Chromatogr., 331, 1985, 219-228.) NIST Spectra nist ri
      2084.7 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 20 m; Column type: Capillary; Start T: 190 C; CAS no: 1795182; Active phase: Apiezon L; Carrier gas: He; Data type: Kovats RI; Authors: Kusmierz, J.; Malinski, E.; Czerwiec, W.; Szafranek, J., Kovats retention indices of high-molecular-weight monomethyl-, cyclopentyl-, cyclohexyl- and phenylalkanes, J. Chromatogr., 331, 1985, 219-228.) NIST Spectra nist ri
      2106 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 170 C; CAS no: 1795182; Active phase: Carbowax 20M; Carrier gas: He; Data type: Kovats RI; Authors: Kusmierz, J.; Malinski, E.; Czerwiec, W.; Szafranek, J., Kovats retention indices of high-molecular-weight monomethyl-, cyclopentyl-, cyclohexyl- and phenylalkanes, J. Chromatogr., 331, 1985, 219-228.) 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: 359.5±5.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 58.1±0.8 kJ/mol
Flash Point: 164.7±11.1 °C
Index of Refraction: 1.454
Molar Refractivity: 92.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 10.78
ACD/LogD (pH 5.5): 9.85
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 5448657.50
ACD/LogD (pH 7.4): 9.85
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 5448657.50
Polar Surface Area: 0 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 30.2±3.0 dyne/cm
Molar Volume: 342.1±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) =  9.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  58.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000163  (Modified Grain method)
    MP  (exp database):  24 deg C
    BP  (exp database):  360 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.393e-005
       log Kow used: 9.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.137e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E+001  atm-m3/mole
   Group Method:   2.94E+001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.319E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.98  (KowWin est)
  Log Kaw used:  2.742  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.238
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7224
   Biowin2 (Non-Linear Model)     :   0.7045
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8775  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7121  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6314
   Biowin6 (MITI Non-Linear Model):   0.7470
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2160
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.7272
     BioHC Half-Life (days)     :  53.3530

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0217 Pa (0.000163 mm Hg)
  Log Koa (Koawin est  ): 7.238
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000138 
       Octanol/air (Koa) model:  4.25E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00496 
       Mackay model           :  0.0109 
       Octanol/air (Koa) model:  0.00034 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.9480 E-12 cm3/molecule-sec
      Half-Life =     0.369 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.434 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00794 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.024E+005
      Log Koc:  5.904 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 9.98 (estimated)

 Volatilization from Water:
    Henry LC:  13.5 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.709  hours
    Half-Life from Model Lake :      159.1  hours   (6.629 days)

 Removal In Wastewater Treatment:
    Total removal:              94.19  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    92.40  percent
    Total to Air:                1.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.304           8.87         1000       
   Water     3.74            360          1000       
   Soil      27.9            720          1000       
   Sediment  68.1            3.24e+003    0          
     Persistence Time: 1.24e+003 hr




                    

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