ChemSpider 2D Image | 2,6,10,15-Tetramethylheptadecane | C21H44

2,6,10,15-Tetramethylheptadecane

  • Molecular FormulaC21H44
  • Average mass296.574 Da
  • Monoisotopic mass296.344299 Da
  • ChemSpider ID37608

More details:






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

2,6,10,15-Tetramethylheptadecan [German] [ACD/IUPAC Name]
2,6,10,15-Tetramethylheptadecane [ACD/IUPAC Name]
2,6,10,15-Tétraméthylheptadécane [French] [ACD/IUPAC Name]
Heptadecane, 2,6,10,15-tetramethyl- [ACD/Index Name]
54833-48-6 [RN]
Heptadecane, 2,6,10,15-tetramethyl

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

  • Gas Chromatography
    • Retention Index (Kovats):

      1852 (estimated with error: 39) NIST Spectra mainlib_14103
      1893 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; CAS no: 54833486; 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):

      1885 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 54833486; 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):

      1914 (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: 54833486; 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, version: 14.00

Density: 0.8±0.1 g/cm3
Boiling Point: 356.9±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 57.8±0.8 kJ/mol
Flash Point: 167.9±12.3 °C
Index of Refraction: 1.439
Molar Refractivity: 99.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 11.18
ACD/LogD (pH 5.5): 9.67
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 4338971.50
ACD/LogD (pH 7.4): 9.67
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 4338971.50
Polar Surface Area: 0 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 26.8±3.0 dyne/cm
Molar Volume: 376.7±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) =  10.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  315.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  6.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00162  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.298e-006
       log Kow used: 10.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.867e-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 :   1.20E+002  atm-m3/mole
   Group Method:   6.29E+002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.193E+002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.36  (KowWin est)
  Log Kaw used:  3.691  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.669
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6063
   Biowin2 (Non-Linear Model)     :   0.2310
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5438  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4198  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1732
   Biowin6 (MITI Non-Linear Model):   0.1688
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0189
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.8028
     BioHC Half-Life (days)     :  63.5074

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.216 Pa (0.00162 mm Hg)
  Log Koa (Koawin est  ): 6.669
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.39E-005 
       Octanol/air (Koa) model:  1.15E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000501 
       Mackay model           :  0.00111 
       Octanol/air (Koa) model:  9.16E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.4743 E-12 cm3/molecule-sec
      Half-Life =     0.389 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.672 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000806 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.22E+005
      Log Koc:  5.915 

 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: 10.36 (estimated)

 Volatilization from Water:
    Henry LC:  120 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.757  hours
    Half-Life from Model Lake :      163.6  hours   (6.816 days)

 Removal In Wastewater Treatment:
    Total removal:              94.56  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    90.30  percent
    Total to Air:                3.54  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.129           9.34         1000       
   Water     1.9             900          1000       
   Soil      27.8            1.8e+003     1000       
   Sediment  70.1            8.1e+003     0          
     Persistence Time: 3.09e+003 hr




                    

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