ChemSpider 2D Image | 2,6,10-Trimethylhexadecane | C19H40

2,6,10-Trimethylhexadecane

  • Molecular FormulaC19H40
  • Average mass268.521 Da
  • Monoisotopic mass268.312988 Da
  • ChemSpider ID37676

More details:






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

2,6,10-Trimethylhexadecan [German] [ACD/IUPAC Name]
2,6,10-Trimethylhexadecane [ACD/IUPAC Name]
2,6,10-Triméthylhexadécane [French] [ACD/IUPAC Name]
Hexadecane, 2,6,10-trimethyl- [ACD/Index Name]
55000-52-7 [RN]
  • Gas Chromatography
    • Retention Index (Kovats):

      1718 (estimated with error: 39) NIST Spectra mainlib_12972
      1741 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 100 C; CAS no: 55000527; Active phase: SE-30; Data type: Kovats RI; Authors: Shlyakhov, A.F.; Koreshkova, R.I.; Telkova, M.S., Gas Chromatography of Isoprenoid Alkanes, J. Chromatogr., 104, 1975, 337-349.) NIST Spectra nist ri
      1745 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 200 C; CAS no: 55000527; Active phase: SE-30; Data type: Kovats RI; Authors: Shlyakhov, A.F.; Koreshkova, R.I.; Telkova, M.S., Gas Chromatography of Isoprenoid Alkanes, J. Chromatogr., 104, 1975, 337-349.) NIST Spectra nist ri
      1720 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; CAS no: 55000527; 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
      1727 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; CAS no: 55000527; 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
      1728 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 100 C; CAS no: 55000527; Active phase: Apiezon L; Data type: Kovats RI; Authors: Shlyakhov, A.F.; Koreshkova, R.I.; Telkova, M.S., Gas Chromatography of Isoprenoid Alkanes, J. Chromatogr., 104, 1975, 337-349.) NIST Spectra nist ri
      1729 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 200 C; CAS no: 55000527; Active phase: Apiezon L; Data type: Kovats RI; Authors: Shlyakhov, A.F.; Koreshkova, R.I.; Telkova, M.S., Gas Chromatography of Isoprenoid Alkanes, J. Chromatogr., 104, 1975, 337-349.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1727 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 55000527; 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
    • Retention Index (Linear):

      1747 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 300 C; CAS no: 55000527; Active phase: Cross-Linked Methylsilicone; Data type: Linear RI; Authors: Khorasheh, F.; Gray, M.R.; Selucky, M.L., Correlation for Kovats retention index of C9-C26 monoalkyl and polymethyl alkanes and alkenes, J. Chromatogr., 481, 1989, 1-16.) 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: 311.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 53.0±0.8 kJ/mol
Flash Point: 142.5±12.3 °C
Index of Refraction: 1.437
Molar Refractivity: 89.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 10.30
ACD/LogD (pH 5.5): 8.71
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1303722.75
ACD/LogD (pH 7.4): 8.71
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1303722.75
Polar Surface Area: 0 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 26.7±3.0 dyne/cm
Molar Volume: 343.3±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) =  9.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  295.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00449  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.584e-005
       log Kow used: 9.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1962e-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 :   6.79E+001  atm-m3/mole
   Group Method:   2.62E+002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.461E+001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.45  (KowWin est)
  Log Kaw used:  3.443  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.007
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7281
   Biowin2 (Non-Linear Model)     :   0.7387
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9041  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7294  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3069
   Biowin6 (MITI Non-Linear Model):   0.3309
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0912
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.6087
     BioHC Half-Life (days)     :  40.6182

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.599 Pa (0.00449 mm Hg)
  Log Koa (Koawin est  ): 6.007
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.01E-006 
       Octanol/air (Koa) model:  2.49E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000181 
       Mackay model           :  0.000401 
       Octanol/air (Koa) model:  2E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.3720 E-12 cm3/molecule-sec
      Half-Life =     0.439 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.266 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000291 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.752E+005
      Log Koc:  5.440 

 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: 9.45 (estimated)

 Volatilization from Water:
    Henry LC:  67.9 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.672  hours
    Half-Life from Model Lake :      155.6  hours   (6.485 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              95.88  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    82.94  percent
    Total to Air:               12.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.359           10.5         1000       
   Water     3.75            360          1000       
   Soil      27.7            720          1000       
   Sediment  68.2            3.24e+003    0          
     Persistence Time: 1.24e+003 hr




                    

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