ChemSpider 2D Image | 4,5-DIMETHYL-1-HEXENE | C8H16

4,5-DIMETHYL-1-HEXENE

  • Molecular FormulaC8H16
  • Average mass112.213 Da
  • Monoisotopic mass112.125198 Da
  • ChemSpider ID25755

More details:






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

1-Hexene, 4,5-dimethyl- [ACD/Index Name]
4,5-Dimethyl-1-hexen [German] [ACD/IUPAC Name]
4,5-DIMETHYL-1-HEXENE [ACD/IUPAC Name]
4,5-Diméthyl-1-hexène [French] [ACD/IUPAC Name]
4,5-dimethylhex-1-ene
16106-59-5 [RN]
hex-1-ene, 4,5-dimethyl-
MFCD00060997

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

NSC244854 [DBID]
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      678 (estimated with error: 39) NIST Spectra mainlib_114038, replib_26926
      747.4 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 150 m; Column type: Capillary; Start T: 30 C; CAS no: 16106595; Active phase: Petrocol DH; Carrier gas: H2; Phase thickness: 1 um; Data type: Kovats RI; Authors: Sojak, L.; Addova, G.; Kubinec, R.; Kraus, A.; Bohac, A., Capillary gas chromatography-mass spectrometry of all 93 acyclic octenes and their identification in fluid catalytic cracked gasoline, J. Chromatogr. A, 1025, 2004, 237-253.) NIST Spectra nist ri
      740.8 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 93 m; Column type: Capillary; Start T: 30 C; CAS no: 16106595; Active phase: Squalane; Carrier gas: He; Data type: Kovats RI; Authors: Sojak, L.; Addova, G.; Kubinec, R.; Kraus, A.; Bohac, A., Capillary gas chromatography-mass spectrometry of all 93 acyclic octenes and their identification in fluid catalytic cracked gasoline, J. Chromatogr. A, 1025, 2004, 237-253.) NIST Spectra nist ri
      741 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 120 m; Column type: Capillary; Start T: 100 C; CAS no: 16106595; Active phase: Squalane; Carrier gas: He; Data type: Kovats RI; Authors: Lulova, N.I.; Leont'eva, S.A.; Timofeeva, A.N., Gas-chromatographic method of determination of individual hydrocarbons in catalytic cracking gasolines, in Proceedings of All-Union Research Institute on Oil Processes. Vol.18, All-Union Research Institute on Oil Processes, Moscow, 1976, 30-53.) NIST Spectra nist ri
      742 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 300 ft; Column type: Capillary; Start T: 40 C; CAS no: 16106595; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Matukuma, A., Retention indices of alkanes through C10 and alkenes through C8 and relation between boiling points and retention data, Gas Chromatogr., Int. Symp. Anal. Instrum. Div Instrum Soc. Amer., 7, 1969, 55-75.) NIST Spectra nist ri
      734 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 10 m; Column type: Packed; Start T: 30 C; CAS no: 16106595; Active phase: Squalane; Carrier gas: H2; Data type: Kovats RI; Authors: Tourres, D.A., Structural analysis of industrial butene dimers by gas chromatography, J. Gas Chromatogr., , 1967, 35-40.) NIST Spectra nist ri
      735 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 10 m; Column type: Packed; Start T: 50 C; CAS no: 16106595; Active phase: Squalane; Carrier gas: H2; Data type: Kovats RI; Authors: Tourres, D.A., Structural analysis of industrial butene dimers by gas chromatography, J. Gas Chromatogr., , 1967, 35-40.) NIST Spectra nist ri
    • Retention Index (Lee):

      131.2 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column length: 60 m; Column type: Capillary; CAS no: 16106595; 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

Density: 0.7±0.1 g/cm3
Boiling Point: 106.9±7.0 °C at 760 mmHg
Vapour Pressure: 32.4±0.1 mmHg at 25°C
Enthalpy of Vaporization: 33.1±0.8 kJ/mol
Flash Point: 10.7±10.3 °C
Index of Refraction: 1.410
Molar Refractivity: 38.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.13
ACD/LogD (pH 5.5): 3.65
ACD/BCF (pH 5.5): 350.49
ACD/KOC (pH 5.5): 2307.19
ACD/LogD (pH 7.4): 3.65
ACD/BCF (pH 7.4): 350.49
ACD/KOC (pH 7.4): 2307.19
Polar Surface Area: 0 Å2
Polarizability: 15.4±0.5 10-24cm3
Surface Tension: 20.8±3.0 dyne/cm
Molar Volume: 156.4±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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  89.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -93.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  29.8  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  109 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  12.23
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.104 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.32E-001  atm-m3/mole
   Group Method:   1.54E+000  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.598E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  1.412  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.578
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6941
   Biowin2 (Non-Linear Model)     :   0.8046
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9512  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6858  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3462
   Biowin6 (MITI Non-Linear Model):   0.4158
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0711
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.8276
     BioHC Half-Life (days)     :   6.7232

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.75E+003 Pa (28.1 mm Hg)
  Log Koa (Koawin est  ): 2.578
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.01E-010 
       Octanol/air (Koa) model:  9.29E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.89E-008 
       Mackay model           :  6.41E-008 
       Octanol/air (Koa) model:  7.43E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.2719 E-12 cm3/molecule-sec
      Half-Life =     0.321 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.858 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): 4.65E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  380.8
      Log Koc:  2.581 

 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 = 2.370 (BCF = 234.3)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  0.632 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.082  hours
    Half-Life from Model Lake :      100.6  hours   (4.193 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.64  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:    16.93  percent
    Total to Air:               82.65  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.06            5.77         1000       
   Water     69.8            360          1000       
   Soil      14.4            720          1000       
   Sediment  8.7             3.24e+003    0          
     Persistence Time: 87.8 hr




                    

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