ChemSpider 2D Image | 3,3-Dimethyl-1-hexene | C8H16

3,3-Dimethyl-1-hexene

  • Molecular FormulaC8H16
  • Average mass112.213 Da
  • Monoisotopic mass112.125198 Da
  • ChemSpider ID121572

More details:

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

1-Hexene, 3,3-dimethyl- [ACD/Index Name]
3,3-Dimethyl-1-hexen [German] [ACD/IUPAC Name]
3,3-Dimethyl-1-hexene [ACD/IUPAC Name]
3,3-Diméthyl-1-hexène [French] [ACD/IUPAC Name]
3,3-Dimethylhex-1-ene
3404-77-1 [RN]
[3404-77-1] [RN]
MFCD00048727

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

  • Gas Chromatography

    • Retention Index (Kovats):

      722 (estimated with error: 39) NIST Spectra mainlib_113441, replib_227594
      718 (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: 3404771; 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
      712.3 (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: 3404771; 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
      713.1 (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: 3404771; 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
      714 (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: 3404771; 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

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

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: 1.413
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): 3.53
ACD/BCF (pH 5.5): 285.60
ACD/KOC (pH 5.5): 1992.70
ACD/LogD (pH 7.4): 3.53
ACD/BCF (pH 7.4): 285.60
ACD/KOC (pH 7.4): 1992.70
Polar Surface Area: 0 Å2
Polarizability: 15.4±0.5 10-24cm3
Surface Tension: 21.3±3.0 dyne/cm
Molar Volume: 155.7±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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  94.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -75.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  36.6  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  104 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  11.4
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.731 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:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.741E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  1.412  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.608
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5102
   Biowin2 (Non-Linear Model)     :   0.4236
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7391  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5324  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5645
   Biowin6 (MITI Non-Linear Model):   0.6655
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0945
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.9865
     BioHC Half-Life (days)     :   9.6944

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.64E+003 Pa (34.8 mm Hg)
  Log Koa (Koawin est  ): 2.608
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.47E-010 
       Octanol/air (Koa) model:  9.95E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.34E-008 
       Mackay model           :  5.17E-008 
       Octanol/air (Koa) model:  7.96E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.3637 E-12 cm3/molecule-sec
      Half-Life =     0.364 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.371 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 3.75E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  354
      Log Koc:  2.549 

 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 = 2.397 (BCF = 249.7)
       log Kow used: 4.02 (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:              99.65  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:    17.77  percent
    Total to Air:               81.81  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.59            8.28         1000       
   Water     64.9            900          1000       
   Soil      11.5            1.8e+003     1000       
   Sediment  16              8.1e+003     0          
     Persistence Time: 120 hr

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