ChemSpider 2D Image | 2,6,11,15-Tetramethylhexadecane | C20H42

2,6,11,15-Tetramethylhexadecane

  • Molecular FormulaC20H42
  • Average mass282.547 Da
  • Monoisotopic mass282.328644 Da
  • ChemSpider ID120105

More details:






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

2,6,11,15-Tetramethylhexadecan [German] [ACD/IUPAC Name]
2,6,11,15-Tetramethylhexadecane [ACD/IUPAC Name]
2,6,11,15-Tétraméthylhexadécane [French] [ACD/IUPAC Name]
Hexadecane, 2,6,11,15-tetramethyl- [ACD/Index Name]
504-44-9 [RN]
Crocetane
Hexadecane,2,6,11,15-tetramethyl-
  • Gas Chromatography
    • Retention Index (Kovats):

      1753 (estimated with error: 39) NIST Spectra mainlib_114255, replib_68916
      1792 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; CAS no: 504449; Active phase: Apiezon L; Data type: Kovats RI; Authors: Shlyakhov, A.F., Gas chromatography in organic geochemistry, Nedra, Moscow, 1984, 221.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1813 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60C(1min) =>10C/min =>140C =>5C/min =>310C (25min); CAS no: 504449; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Elvert, M.; Suess, E.; Greinert, J.; Whiticar, M.J., Archaea mediating anaerobic methane oxidation in deep-sea sediments at cold seeps of the eastern Aleutian subduction zone, Org. Geochem., 31, 2000, 1175-1187.) NIST Spectra nist ri
      1792 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 504449; Active phase: Squalane; Data type: Normal alkane RI; Authors: Petrov, A.A., Hydrocarbons of petroleum, Nauka (publishing house), Moscow, 1984, 263.) 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: 322.9±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 54.2±0.8 kJ/mol
Flash Point: 150.4±12.3 °C
Index of Refraction: 1.438
Molar Refractivity: 94.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 10.65
ACD/LogD (pH 5.5): 9.21
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 2452738.75
ACD/LogD (pH 7.4): 9.21
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 2452738.75
Polar Surface Area: 0 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 26.5±3.0 dyne/cm
Molar Volume: 360.2±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) =  9.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  301.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00333  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.677e-005
       log Kow used: 9.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.1254e-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 :   9.02E+001  atm-m3/mole
   Group Method:   4.45E+002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.383E+001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.87  (KowWin est)
  Log Kaw used:  3.567  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.303
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6130
   Biowin2 (Non-Linear Model)     :   0.2682
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5748  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4401  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1655
   Biowin6 (MITI Non-Linear Model):   0.1653
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0449
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.7364
     BioHC Half-Life (days)     :  54.5033

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.444 Pa (0.00333 mm Hg)
  Log Koa (Koawin est  ): 6.303
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.76E-006 
       Octanol/air (Koa) model:  4.93E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000244 
       Mackay model           :  0.00054 
       Octanol/air (Koa) model:  3.95E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.7766 E-12 cm3/molecule-sec
      Half-Life =     0.415 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.979 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000392 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.254E+005
      Log Koc:  5.629 

 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: 9.87 (estimated)

 Volatilization from Water:
    Henry LC:  90.2 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.715  hours
    Half-Life from Model Lake :      159.7  hours   (6.653 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              95.13  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    87.11  percent
    Total to Air:                7.36  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.137           9.96         1000       
   Water     1.91            900          1000       
   Soil      27.7            1.8e+003     1000       
   Sediment  70.3            8.1e+003     0          
     Persistence Time: 3.09e+003 hr




                    

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