ChemSpider 2D Image | 2,5-Dimethyl-3-hexyne | C8H14

2,5-Dimethyl-3-hexyne

  • Molecular FormulaC8H14
  • Average mass110.197 Da
  • Monoisotopic mass110.109550 Da
  • ChemSpider ID120477

More details:

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

2,5-Dimethyl-3-hexin [German] [ACD/IUPAC Name]
2,5-Dimethyl-3-hexyne [ACD/IUPAC Name]
2,5-Diméthyl-3-hexyne [French] [ACD/IUPAC Name]
3-Hexyne, 2,5-dimethyl- [ACD/Index Name]
927-99-1 [RN]

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

  • Gas Chromatography

    • Retention Index (Kovats):

      689 (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: 927991; 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, version: 14.00

Density: 0.8±0.1 g/cm3
Boiling Point: 109.1±8.0 °C at 760 mmHg
Vapour Pressure: 29.5±0.1 mmHg at 25°C
Enthalpy of Vaporization: 33.3±0.8 kJ/mol
Flash Point: 7.6±12.6 °C
Index of Refraction: 1.426
Molar Refractivity: 37.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.22
ACD/LogD (pH 5.5): 2.97
ACD/BCF (pH 5.5): 107.24
ACD/KOC (pH 5.5): 988.44
ACD/LogD (pH 7.4): 2.97
ACD/BCF (pH 7.4): 107.24
ACD/KOC (pH 7.4): 988.44
Polar Surface Area: 0 Å2
Polarizability: 14.7±0.5 10-24cm3
Surface Tension: 25.0±3.0 dyne/cm
Molar Volume: 144.6±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) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  108.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -33.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  30.3  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  38.78
       log Kow used: 3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  241.78 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.34E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.133E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  0.135  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.275
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6951
   Biowin2 (Non-Linear Model)     :   0.8090
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9556  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6887  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2846
   Biowin6 (MITI Non-Linear Model):   0.3149
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1861
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.6842
     BioHC Half-Life (days)     :   4.8329

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.83E+003 Pa (28.7 mm Hg)
  Log Koa (Koawin est  ): 3.275
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.84E-010 
       Octanol/air (Koa) model:  4.62E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.83E-008 
       Mackay model           :  6.27E-008 
       Octanol/air (Koa) model:  3.7E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.5491 E-12 cm3/molecule-sec
      Half-Life =     0.339 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.068 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): 4.55E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  356
      Log Koc:  2.551 

 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 = 1.924 (BCF = 83.95)
       log Kow used: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  0.0334 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.09  hours
    Half-Life from Model Lake :      99.91  hours   (4.163 days)

 Removal In Wastewater Treatment:
    Total removal:              93.14  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     6.15  percent
    Total to Air:               86.95  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.42            8.13         1000       
   Water     49.2            360          1000       
   Soil      42.6            720          1000       
   Sediment  1.82            3.24e+003    0          
     Persistence Time: 125 hr

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