ChemSpider 2D Image | 8LP0677305 | C16H34

8LP0677305

  • Molecular FormulaC16H34
  • Average mass226.441 Da
  • Monoisotopic mass226.266052 Da
  • ChemSpider ID19228

More details:






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

2,2,4,4,6,8,8-Heptamethylnonan [German] [ACD/IUPAC Name]
2,2,4,4,6,8,8-Heptamethylnonane [ACD/IUPAC Name]
2,2,4,4,6,8,8-Heptaméthylnonane [French] [ACD/IUPAC Name]
224-506-8 [EINECS]
4390-04-9 [RN]
8LP0677305
isocetane
Isohexadecane
Nonane, 2,2,4,4,6,8,8-heptamethyl- [ACD/Index Name]
UNII:8LP0677305
More...

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

128511_ALDRICH [DBID]
NSC 77129 [DBID]
NSC77129 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Combustible. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B20795
      Minimize exposure. Oxford University Chemical Safety Data (No longer updated) More details
    • Chemical Class:

      A branched alkane that is nonane carrying seven methyl substituents at positions 2, 2, 4, 4, 6, 8 and 8. ChEBI CHEBI:131383
  • Gas Chromatography
    • Retention Index (Kovats):

      1294 (estimated with error: 39) NIST Spectra mainlib_227607, replib_34317, replib_114326, replib_160066
    • Retention Index (Linear):

      1323.66 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 1 K/min; Start T: -30 C; End T: 240 C; CAS no: 4390049; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Haynes, P.C., Jr.; Pitzer, E.W., Disengaging solutes in shale- and petroleum-derived jet fuels by altering GC programmed temperature rates, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 8, 1985, 230-242.) NIST Spectra nist ri
      1329.26 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: -30 C; End T: 240 C; CAS no: 4390049; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Haynes, P.C., Jr.; Pitzer, E.W., Disengaging solutes in shale- and petroleum-derived jet fuels by altering GC programmed temperature rates, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 8, 1985, 230-242.) NIST Spectra nist ri
      1332.64 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: -30 C; End T: 240 C; CAS no: 4390049; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Haynes, P.C., Jr.; Pitzer, E.W., Disengaging solutes in shale- and petroleum-derived jet fuels by altering GC programmed temperature rates, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 8, 1985, 230-242.) NIST Spectra nist ri
      1321.86 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 1 K/min; Start T: -30 C; End T: 240 C; CAS no: 4390049; Active phase: Ultra-2; Carrier gas: He; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Haynes, P.C., Jr.; Pitzer, E.W., Disengaging solutes in shale- and petroleum-derived jet fuels by altering GC programmed temperature rates, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 8, 1985, 230-242.) NIST Spectra nist ri
      1327.2 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: -30 C; End T: 240 C; CAS no: 4390049; Active phase: Ultra-2; Carrier gas: He; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Haynes, P.C., Jr.; Pitzer, E.W., Disengaging solutes in shale- and petroleum-derived jet fuels by altering GC programmed temperature rates, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 8, 1985, 230-242.) NIST Spectra nist ri
      1330.8 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: -30 C; End T: 240 C; CAS no: 4390049; Active phase: Ultra-2; Carrier gas: He; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Haynes, P.C., Jr.; Pitzer, E.W., Disengaging solutes in shale- and petroleum-derived jet fuels by altering GC programmed temperature rates, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 8, 1985, 230-242.) 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: 240.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 45.8±0.8 kJ/mol
Flash Point: 95.6±0.0 °C
Index of Refraction: 1.432
Molar Refractivity: 76.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.98
ACD/LogD (pH 5.5): 7.14
ACD/BCF (pH 5.5): 157291.36
ACD/KOC (pH 5.5): 182548.52
ACD/LogD (pH 7.4): 7.14
ACD/BCF (pH 7.4): 157291.36
ACD/KOC (pH 7.4): 182548.52
Polar Surface Area: 0 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 24.4±3.0 dyne/cm
Molar Volume: 293.2±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) =  7.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  213.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  0.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.271  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.002046
       log Kow used: 7.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0021869 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.90E+001  atm-m3/mole
   Group Method:   1.12E+002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.947E+001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.79  (KowWin est)
  Log Kaw used:  3.074  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.716
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0879
   Biowin2 (Non-Linear Model)     :   0.0046
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0624  (months      )
   Biowin4 (Primary Survey Model) :   3.0607  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3426
   Biowin6 (MITI Non-Linear Model):   0.1898
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9706
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.1316
     BioHC Half-Life (days)     : 135.3830

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  33.5 Pa (0.251 mm Hg)
  Log Koa (Koawin est  ): 4.716
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.96E-008 
       Octanol/air (Koa) model:  1.28E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.24E-006 
       Mackay model           :  7.17E-006 
       Octanol/air (Koa) model:  1.02E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.6797 E-12 cm3/molecule-sec
      Half-Life =     1.232 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.788 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.2E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.752E+004
      Log Koc:  4.243 

 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 = 3.725 (BCF = 5305)
       log Kow used: 7.79 (estimated)

 Volatilization from Water:
    Henry LC:  29 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.536  hours
    Half-Life from Model Lake :      142.9  hours   (5.956 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.38  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    63.30  percent
    Total to Air:               35.85  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.363           29.6         1000       
   Water     1.63            1.44e+003    1000       
   Soil      19.1            2.88e+003    1000       
   Sediment  78.9            1.3e+004     0          
     Persistence Time: 4.01e+003 hr




                    

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