ChemSpider 2D Image | 4-Methyl-2-hexene | C7H14

4-Methyl-2-hexene

  • Molecular FormulaC7H14
  • Average mass98.186 Da
  • Monoisotopic mass98.109550 Da
  • ChemSpider ID93054

More details:






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

222-281-0 [EINECS]
2-Hexene, 4-methyl- [ACD/Index Name]
4-Methyl-2-hexen [German] [ACD/IUPAC Name]
4-Methyl-2-hexene [ACD/IUPAC Name]
4-Méthyl-2-hexène [French] [ACD/IUPAC Name]
4-Methyl-cis-2-hexene
4-methylhex-2-ene
4-Methyl-trans-2-hexene
3404-55-5 [RN]
4-Methyl-2-hexene,c&t
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      661 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; CAS no: 3404555; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ciccioli, P.; Cecinato, A.; Brancaleoni, E.; Brachetti, A.; Frattoni, M.; Sparapani, R., Composition and Distribution of Polar and Non-Polar VOCs in Urban, Rural, Forest and Remote Areas, Eur Commission EUR, , 1994, 549-568.) NIST Spectra nist ri
      663 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 30 C; End T: 240 C; Start time: 10 min; CAS no: 3404555; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.2 um; Data type: Normal alkane RI; Authors: Ciccioli, P.; Cecinato, A.; Brancaleoni, E.; Frattoni, M.; Liberti, A., Use of carbon adsorption traps combined with high resolution gas chromatography - mass spectrometry for the analysis of polar and non-polar C4-C14 hydrocarbons involved in photochemical smog formation, J. Hi. Res. Chromatogr., 15, 1992, 75-84.) NIST Spectra nist ri
      705 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 30 C; End T: 240 C; Start time: 10 min; CAS no: 3404555; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.2 um; Data type: Normal alkane RI; Authors: Ciccioli, P.; Cecinato, A.; Brancaleoni, E.; Frattoni, M.; Liberti, A., Use of carbon adsorption traps combined with high resolution gas chromatography - mass spectrometry for the analysis of polar and non-polar C4-C14 hydrocarbons involved in photochemical smog formation, J. Hi. Res. Chromatogr., 15, 1992, 75-84.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.7±0.1 g/cm3
Boiling Point: 88.4±7.0 °C at 760 mmHg
Vapour Pressure: 69.0±0.1 mmHg at 25°C
Enthalpy of Vaporization: 31.5±0.8 kJ/mol
Flash Point: -5.1±9.2 °C
Index of Refraction: 1.414
Molar Refractivity: 34.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.77
ACD/LogD (pH 5.5): 3.30
ACD/BCF (pH 5.5): 190.90
ACD/KOC (pH 5.5): 1493.52
ACD/LogD (pH 7.4): 3.30
ACD/BCF (pH 7.4): 190.90
ACD/KOC (pH 7.4): 1493.52
Polar Surface Area: 0 Å2
Polarizability: 13.7±0.5 10-24cm3
Surface Tension: 20.9±3.0 dyne/cm
Molar Volume: 138.1±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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  88.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -93.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  71.3  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -125.7 deg C
    BP  (exp database):  87.6 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  35.91
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.687 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.62E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.565E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  1.361  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.129
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7008
   Biowin2 (Non-Linear Model)     :   0.8340
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9822  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7061  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4324
   Biowin6 (MITI Non-Linear Model):   0.5340
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3105
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.5432
     BioHC Half-Life (days)     :   3.4932

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  9.16E+003 Pa (68.7 mm Hg)
  Log Koa (Koawin est  ): 2.129
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.28E-010 
       Octanol/air (Koa) model:  3.3E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.18E-008 
       Mackay model           :  2.62E-008 
       Octanol/air (Koa) model:  2.64E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.4056 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  68.0056 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.125 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.887 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.9E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  241.3
      Log Koc:  2.382 

 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 = 1.988 (BCF = 97.22)
       log Kow used: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  0.562 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.012  hours
    Half-Life from Model Lake :      94.13  hours   (3.922 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.56  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     6.77  percent
    Total to Air:               92.76  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.3             1.41         1000       
   Water     86.8            360          1000       
   Soil      7.15            720          1000       
   Sediment  3.77            3.24e+003    0          
     Persistence Time: 70.8 hr




                    

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