ChemSpider 2D Image | 2-Methyl-3-hexyne | C7H12

2-Methyl-3-hexyne

  • Molecular FormulaC7H12
  • Average mass96.170 Da
  • Monoisotopic mass96.093903 Da
  • ChemSpider ID454272

More details:






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

2-Methyl-3-hexin [German] [ACD/IUPAC Name]
2-Methyl-3-hexyne [ACD/IUPAC Name]
2-Méthyl-3-hexyne [French] [ACD/IUPAC Name]
2-Methylhex-3-yne
3-Hexyne, 2-methyl- [ACD/Index Name]
2-methyl-3-hexyne,
36566-80-0 [RN]
Ethylisopropyl-acetylen
MFCD00041630
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      670 (estimated with error: 39) NIST Spectra mainlib_54069
      660 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 107 m; Column type: Capillary; Start T: 80 C; CAS no: 36566800; Active phase: Squalane; Carrier gas: H2; Phase thickness: 0.40 um; Data type: Kovats RI; Authors: Sojak, L.; Farkas, P.; Ostrovsky, I.; Janak, J.; Chretien, J.R., Capillary gas chromatography of C5 - C13 branched alkynes on squalane and liquid crystal stationary phases, J. Chromatogr., 557, 1991, 241-253.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 97.1±8.0 °C at 760 mmHg
Vapour Pressure: 48.4±0.1 mmHg at 25°C
Enthalpy of Vaporization: 32.3±0.8 kJ/mol
Flash Point: -0.9±12.6 °C
Index of Refraction: 1.422
Molar Refractivity: 32.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.87
ACD/LogD (pH 5.5): 2.47
ACD/BCF (pH 5.5): 44.63
ACD/KOC (pH 5.5): 527.76
ACD/LogD (pH 7.4): 2.47
ACD/BCF (pH 7.4): 44.63
ACD/KOC (pH 7.4): 527.76
Polar Surface Area: 0 Å2
Polarizability: 12.9±0.5 10-24cm3
Surface Tension: 25.2±3.0 dyne/cm
Molar Volume: 127.8±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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  99.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -34.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  52.5  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -116.7 deg C
    BP  (exp database):  95.2 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  97.34
       log Kow used: 2.99 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  173 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  433.57 mg/L
    Wat Sol (Exper. database match) =  173.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.52E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.825E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  0.013  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.977
      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)    :   0.4260
   Biowin6 (MITI Non-Linear Model):   0.5343
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4575
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.5565
     BioHC Half-Life (days)     :   3.6017

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.69E+003 Pa (50.2 mm Hg)
  Log Koa (Koawin est  ): 2.977
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.48E-010 
       Octanol/air (Koa) model:  2.33E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.62E-008 
       Mackay model           :  3.59E-008 
       Octanol/air (Koa) model:  1.86E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.3758 E-12 cm3/molecule-sec
      Half-Life =     0.352 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.225 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 2.6E-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 = 1.602 (BCF = 40.04)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  0.0252 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.023  hours
    Half-Life from Model Lake :      93.39  hours   (3.891 days)

 Removal In Wastewater Treatment:
    Total removal:              90.89  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     2.75  percent
    Total to Air:               88.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.46            8.44         1000       
   Water     61              360          1000       
   Soil      29.5            720          1000       
   Sediment  1               3.24e+003    0          
     Persistence Time: 101 hr




                    

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