ChemSpider 2D Image | 3-Methyl-3-hexene | C7H14

3-Methyl-3-hexene

  • Molecular FormulaC7H14
  • Average mass98.186 Da
  • Monoisotopic mass98.109550 Da
  • ChemSpider ID121716

More details:






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

3-Hexene, 3-methyl- [ACD/Index Name]
3-Methyl-3-hexen [German] [ACD/IUPAC Name]
3-Methyl-3-hexene [ACD/IUPAC Name]
3-Méthyl-3-hexène [French] [ACD/IUPAC Name]
3-methylhex-3-ene
3404-65-7 [RN]
4914-89-0 [RN]
hex-3-ene, 3-methyl-
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      690.6 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.1 mm; Column length: 20 m; Column type: Capillary; Description: 40C(0.4min) => 10C/min =>110C =>20C/min =>260C (1min); CAS no: 3404657; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: LECO Corporation, Rapid qualitative GC/TOFMS analysis of a petroleum refinery reformate standard, 2003.) NIST Spectra nist ri
      697.1 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.1 mm; Column length: 20 m; Column type: Capillary; Description: 40C(0.4min) => 10C/min =>110C =>20C/min =>260C (1min); CAS no: 3404657; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: LECO Corporation, Rapid qualitative GC/TOFMS analysis of a petroleum refinery reformate standard, 2003.) NIST Spectra nist ri
      700.8 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.1 mm; Column length: 20 m; Column type: Capillary; Description: 40C(0.4min) => 10C/min =>110C =>20C/min =>260C (1min); CAS no: 3404657; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: LECO Corporation, Rapid qualitative GC/TOFMS analysis of a petroleum refinery reformate standard, 2003.) NIST Spectra nist ri
      701 (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: 3404657; 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

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

Density: 0.7±0.1 g/cm3
Boiling Point: 93.4±7.0 °C at 760 mmHg
Vapour Pressure: 56.4±0.1 mmHg at 25°C
Enthalpy of Vaporization: 31.9±0.8 kJ/mol
Flash Point: -5.5±14.8 °C
Index of Refraction: 1.414
Molar Refractivity: 34.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.98
ACD/LogD (pH 5.5): 3.61
ACD/BCF (pH 5.5): 325.40
ACD/KOC (pH 5.5): 2187.73
ACD/LogD (pH 7.4): 3.61
ACD/BCF (pH 7.4): 325.40
ACD/KOC (pH 7.4): 2187.73
Polar Surface Area: 0 Å2
Polarizability: 13.6±0.5 10-24cm3
Surface Tension: 20.9±3.0 dyne/cm
Molar Volume: 137.5±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  97.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -90.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  25.7  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  112.5 deg C
    VP  (exp database):  8.22E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  27.83
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.86 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.63E-001  atm-m3/mole
   Group Method:   6.58E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.193E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  1.433  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.187
      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)    :   0.5263
   Biowin6 (MITI Non-Linear Model):   0.6540
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5758
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.3253
     BioHC Half-Life (days)     :   2.1149

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.1E+004 Pa (82.2 mm Hg)
  Log Koa (Koawin est  ): 2.187
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.74E-010 
       Octanol/air (Koa) model:  3.78E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.89E-009 
       Mackay model           :  2.19E-008 
       Octanol/air (Koa) model:  3.02E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.2386 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.438 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.59E-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 = 2.088 (BCF = 122.4)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  0.663 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:              99.63  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     8.72  percent
    Total to Air:               90.88  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.858           0.523        1000       
   Water     86.3            360          1000       
   Soil      7.97            720          1000       
   Sediment  4.9             3.24e+003    0          
     Persistence Time: 71.2 hr




                    

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