ChemSpider 2D Image | 2-Methyl-1-hexadecene | C17H34

2-Methyl-1-hexadecene

  • Molecular FormulaC17H34
  • Average mass238.452 Da
  • Monoisotopic mass238.266052 Da
  • ChemSpider ID455345

More details:






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

1-Hexadecene, 2-methyl- [ACD/Index Name]
2-Methyl-1-hexadecen [German] [ACD/IUPAC Name]
2-Methyl-1-hexadecene [ACD/IUPAC Name]
2-Méthyl-1-hexadécène [French] [ACD/IUPAC Name]
2-Methylhexadec-1-ene
1-Hexadecene, 2-methyl

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

  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1678 (estimated with error: 39) NIST Spectra mainlib_190999
    • Retention Index (Normal Alkane):

      1685 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 60 C; End T: 300 C; CAS no: 61868197; Active phase: CP Sil 8 CB; Carrier gas: H2; Phase thickness: 0.13 um; Data type: Normal alkane RI; Authors: Yruela, I.; Barbe, A.; Grimalt, J.O., Determination of Double Bond Position and Geometry in Linear and High Branched Hydrocarbons and Fatty Acids from Gas Chromatography-Mass Spectrometry of Epoxides and Diols Generated by Stereospecific Resin Hydration, J. Chromatogr. Sci., 28, 1990, 421-427.) NIST Spectra nist ri
    • Retention Index (Linear):

      1689 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 30C=>5K/min=120C=>10C/min=>270C; CAS no: 61868197; Active phase: DB-5; Carrier gas: He; Data type: Linear RI; Authors: Zaikin, V.G.; Borisov, R.S., Chromatographic-mass spectrometric analysis of Fishcer-Tropsch synthesis products, J. Anal. Chem. USSR (Engl. Transl.), 57(6), 2002, 544-551, In original 653-660.) 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: 303.1±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 52.2±0.8 kJ/mol
Flash Point: 138.7±3.0 °C
Index of Refraction: 1.442
Molar Refractivity: 80.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 9.30
ACD/LogD (pH 5.5): 8.64
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1196813.00
ACD/LogD (pH 7.4): 8.64
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1196813.00
Polar Surface Area: 0 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 27.1±3.0 dyne/cm
Molar Volume: 304.0±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) =  8.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  287.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00678  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.0003528
       log Kow used: 8.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00020273 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.55E+000  atm-m3/mole
   Group Method:   2.50E+001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.030E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.61  (KowWin est)
  Log Kaw used:  2.592  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.018
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7425
   Biowin2 (Non-Linear Model)     :   0.8125
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9705  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7728  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6583
   Biowin6 (MITI Non-Linear Model):   0.7893
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5500
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.1459
     BioHC Half-Life (days)     :  13.9939

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.904 Pa (0.00678 mm Hg)
  Log Koa (Koawin est  ): 6.018
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.32E-006 
       Octanol/air (Koa) model:  2.56E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00012 
       Mackay model           :  0.000265 
       Octanol/air (Koa) model:  2.05E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.5445 E-12 cm3/molecule-sec
      Half-Life =     0.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.846 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): 0.000193 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.049E+005
      Log Koc:  5.021 

 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 = 1.104 (BCF = 12.72)
       log Kow used: 8.61 (estimated)

 Volatilization from Water:
    Henry LC:  9.55 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.576  hours
    Half-Life from Model Lake :      146.7  hours   (6.111 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              95.84  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    83.13  percent
    Total to Air:               12.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.12            3.18         1000       
   Water     3.76            360          1000       
   Soil      27.8            720          1000       
   Sediment  68.3            3.24e+003    0          
     Persistence Time: 1.23e+003 hr




                    

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