ChemSpider 2D Image | MFCD00008603 | C7H12

MFCD00008603

  • Molecular FormulaC7H12
  • Average mass96.170 Da
  • Monoisotopic mass96.093903 Da
  • ChemSpider ID18806

More details:






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

1,5-Hexadiene, 2-methyl- [ACD/Index Name]
223-751-8 [EINECS]
27477-37-8 [RN]
2-Methyl-1,5-hexadien [German] [ACD/IUPAC Name]
2-Methyl-1,5-hexadiene [ACD/IUPAC Name]
2-Méthyl-1,5-hexadiène [French] [ACD/IUPAC Name]
2-Methyldiallyl
2-Methylhexa-1,5-diene
4049-81-4 [RN]
MFCD00008603
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

557358_ALDRICH [DBID]
NSC66540 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      674 (estimated with error: 39) NIST Spectra mainlib_227625, replib_154634, replib_114394
      662.1 (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: 4049814; 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
      666.7 (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: 4049814; 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
      668.7 (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: 4049814; 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., 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: 55 C; CAS no: 4049814; Active phase: Squalane; Carrier gas: He; Data type: Kovats RI; Authors: Lulova, N.I.; Leont'eva, S.A.; Fedosova, A.K.; Kvasova, V.A., Individual composition of hydrocarbons in naphthas from secondary processes, Chem. Technol. Fuels Oils (Engl. Transl.), 11(1/2), 1975, 59-64.) NIST Spectra nist ri
      661 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 27 C; CAS no: 4049814; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 49 C; CAS no: 4049814; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217.) NIST Spectra nist ri
      663 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 67 C; CAS no: 4049814; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 86 C; CAS no: 4049814; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      665 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 70 C; CAS no: 4049814; Active phase: Squalane; Data type: Normal alkane RI; Authors: Schomburg, G., Gaschromatographische Retentionsdaten und Struktur Chemischer Verbindungen. II. Methylverzweigungen und Doppelbindungen in Offenkettigen Kohlenwasserstoffen, J. Chromatogr., 23, 1966, 1-17.) NIST Spectra nist ri
    • Retention Index (Linear):

      669 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 30 C; End T: 220 C; CAS no: 4049814; Active phase: Petrocol DH; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: White, C.M.; Hackett, J.; Anderson, R.R.; Kail, S.; Spock, P.S., Linear temperature programmed retention indices of gasoline range hydrocarbons and chlorinated hydrocarbons on cross-linked polydimethylsiloxane, J. Hi. Res. Chromatogr., 15, 1992, 105-120.) 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: 87.0±10.0 °C at 760 mmHg
Vapour Pressure: 72.9±0.1 mmHg at 25°C
Enthalpy of Vaporization: 31.4±0.8 kJ/mol
Flash Point: -12.2±0.0 °C
Index of Refraction: 1.418
Molar Refractivity: 33.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.35
ACD/LogD (pH 5.5): 2.93
ACD/BCF (pH 5.5): 98.72
ACD/KOC (pH 5.5): 931.55
ACD/LogD (pH 7.4): 2.93
ACD/BCF (pH 7.4): 98.72
ACD/KOC (pH 7.4): 931.55
Polar Surface Area: 0 Å2
Polarizability: 13.4±0.5 10-24cm3
Surface Tension: 20.4±3.0 dyne/cm
Molar Volume: 134.1±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) =  3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  85.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -92.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  69.9  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -128.8 deg C
    BP  (exp database):  88.1 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  31.59
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  141.25 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.64E-001  atm-m3/mole
   Group Method:   2.50E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.800E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (KowWin est)
  Log Kaw used:  1.033  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.527
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7018
   Biowin2 (Non-Linear Model)     :   0.8379
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9866  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7090  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5562
   Biowin6 (MITI Non-Linear Model):   0.6836
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4409
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.4925
     BioHC Half-Life (days)     :   3.1081

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  8.97E+003 Pa (67.3 mm Hg)
  Log Koa (Koawin est  ): 2.527
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.34E-010 
       Octanol/air (Koa) model:  8.26E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.21E-008 
       Mackay model           :  2.67E-008 
       Octanol/air (Koa) model:  6.61E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.1336 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.602 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.400000 E-17 cm3/molecule-sec
      Half-Life =     0.477 Days (at 7E11 mol/cm3)
      Half-Life =     11.460 Hrs
   Fraction sorbed to airborne particulates (phi): 1.94E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  230.3
      Log Koc:  2.362 

 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 = 2.043 (BCF = 110.4)
       log Kow used: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  0.25 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.003  hours
    Half-Life from Model Lake :      93.17  hours   (3.882 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.03  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     7.81  percent
    Total to Air:               91.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.1             2.17         1000       
   Water     77.8            360          1000       
   Soil      15.2            720          1000       
   Sediment  3.9             3.24e+003    0          
     Persistence Time: 79 hr




                    

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