ChemSpider 2D Image | 2,4,4,6,6,8,8-Heptamethyl-1-nonene | C16H32

2,4,4,6,6,8,8-Heptamethyl-1-nonene

  • Molecular FormulaC16H32
  • Average mass224.425 Da
  • Monoisotopic mass224.250397 Da
  • ChemSpider ID475054

More details:






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

1-Nonene, 2,4,4,6,6,8,8-heptamethyl- [ACD/Index Name]
2,4,4,6,6,8,8-Heptamethyl-1-nonen [German] [ACD/IUPAC Name]
2,4,4,6,6,8,8-Heptamethyl-1-nonene [ACD/IUPAC Name]
2,4,4,6,6,8,8-Heptaméthyl-1-nonène [French] [ACD/IUPAC Name]
15796-04-0 [RN]
1-Nonene,2,4,4,6,6,8,8-heptamethyl-

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

  • Gas Chromatography
    • Retention Index (Kovats):

      1325 (estimated with error: 39) NIST Spectra mainlib_293283
    • Retention Index (Lee):

      171.5 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column length: 60 m; Column type: Capillary; CAS no: 15796040; Active phase: DB-5; Data type: Lee RI; Authors: Fuentes, M.J.; Font, R.; Gomez-Rico, M.F.; Martin-Gullon, I., Pyrolysis and combustion of waste lubricant oil from diesel cars: Decomposition and pollutants, J. Anal. Appl. Pyrolysis, 79, 2007, 215-226.) 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: 261.2±7.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 47.9±0.8 kJ/mol
Flash Point: 101.4±8.1 °C
Index of Refraction: 1.439
Molar Refractivity: 75.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.67
ACD/LogD (pH 5.5): 7.08
ACD/BCF (pH 5.5): 141805.28
ACD/KOC (pH 5.5): 169495.59
ACD/LogD (pH 7.4): 7.08
ACD/BCF (pH 7.4): 141805.28
ACD/KOC (pH 7.4): 169495.59
Polar Surface Area: 0 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 24.4±3.0 dyne/cm
Molar Volume: 287.7±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) =  7.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  218.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  1.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.213  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.002125
       log Kow used: 7.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0097973 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.20E+000  atm-m3/mole
   Group Method:   3.08E+001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.960E+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:  2.469  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.321
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0889
   Biowin2 (Non-Linear Model)     :   0.0047
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0668  (months      )
   Biowin4 (Primary Survey Model) :   3.0636  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4112
   Biowin6 (MITI Non-Linear Model):   0.2217
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8723
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.9242
     BioHC Half-Life (days)     :  83.9819

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  26.5 Pa (0.199 mm Hg)
  Log Koa (Koawin est  ): 5.321
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13E-007 
       Octanol/air (Koa) model:  5.14E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.08E-006 
       Mackay model           :  9.05E-006 
       Octanol/air (Koa) model:  4.11E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.6819 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.264 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 6.56E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.801E+004
      Log Koc:  4.255 

 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 = 3.734 (BCF = 5418)
       log Kow used: 7.79 (estimated)

 Volatilization from Water:
    Henry LC:  7.2 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.529  hours
    Half-Life from Model Lake :      142.3  hours   (5.929 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.11  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    70.40  percent
    Total to Air:               27.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0464          3.78         1000       
   Water     1.49            1.44e+003    1000       
   Soil      26.3            2.88e+003    1000       
   Sediment  72.2            1.3e+004     0          
     Persistence Time: 4.39e+003 hr




                    

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