ChemSpider 2D Image | 2,6,10,14,18-Pentamethylnonadecane | C24H50

2,6,10,14,18-Pentamethylnonadecane

  • Molecular FormulaC24H50
  • Average mass338.654 Da
  • Monoisotopic mass338.391266 Da
  • ChemSpider ID454983

More details:






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

2,6,10,14,18-Pentamethylnonadecan [German] [ACD/IUPAC Name]
2,6,10,14,18-Pentamethylnonadecane [ACD/IUPAC Name]
2,6,10,14,18-Pentaméthylnonadécane [French] [ACD/IUPAC Name]
Nonadecane, 2,6,10,14,18-pentamethyl- [ACD/Index Name]

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

  • Gas Chromatography
    • Retention Index (Kovats):

      2086 (estimated with error: 39) NIST Spectra mainlib_15592
      2140 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 100 C; CAS no: 55191612; 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
      2143 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 200 C; CAS no: 55191612; 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
      2103 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; CAS no: 55191612; 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
      2105 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; CAS no: 55191612; 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
      2106 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; CAS no: 55191612; 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
      2110 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; CAS no: 55191612; 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
      2108 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 100 C; CAS no: 55191612; 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., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 200 C; CAS no: 55191612; 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):

      2105 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 120 C; End T: 280 C; CAS no: 55191612; Active phase: Apieson L; Carrier gas: He; Substrate: Gas-Chrom Q; Data type: Normal alkane RI; Authors: Albaiges, J.; Borbon, J.; Gassiot, M., Gas chromatographic-mass spectrometric identification of geochemically significant isoalkane hydrocarbons, J. Chromatogr., 204, 1981, 491-498., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 55191612; 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: 398.3±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 62.4±0.8 kJ/mol
Flash Point: 192.6±12.3 °C
Index of Refraction: 1.443
Molar Refractivity: 113.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 12.59
ACD/LogD (pH 5.5): 10.96
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 10.96
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 0 Å2
Polarizability: 44.8±0.5 10-24cm3
Surface Tension: 27.2±3.0 dyne/cm
Molar Volume: 426.6±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) =  11.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000341  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.905e-007
       log Kow used: 11.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3867e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.80E+002  atm-m3/mole
   Group Method:   2.13E+003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.977E+002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  11.76  (KowWin est)
  Log Kaw used:  4.059  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.701
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5863
   Biowin2 (Non-Linear Model)     :   0.1418
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4508  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3591  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0471
   Biowin6 (MITI Non-Linear Model):   0.0787
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2383
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.0633
     BioHC Half-Life (days)     : 115.6987

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0455 Pa (0.000341 mm Hg)
  Log Koa (Koawin est  ): 7.701
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.6E-005 
       Octanol/air (Koa) model:  1.23E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00238 
       Mackay model           :  0.00525 
       Octanol/air (Koa) model:  0.000986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.7050 E-12 cm3/molecule-sec
      Half-Life =     0.337 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.048 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00381 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.323E+006
      Log Koc:  6.636 

 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: 11.76 (estimated)

 Volatilization from Water:
    Henry LC:  280 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.878  hours
    Half-Life from Model Lake :      174.8  hours   (7.283 days)

 Removal In Wastewater Treatment:
    Total removal:              94.09  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.96  percent
    Total to Air:                0.36  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.112           8.1          1000       
   Water     1.9             900          1000       
   Soil      27.9            1.8e+003     1000       
   Sediment  70              8.1e+003     0          
     Persistence Time: 3.1e+003 hr




                    

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