ChemSpider 2D Image | Isobutylethyne | C6H10

Isobutylethyne

  • Molecular FormulaC6H10
  • Average mass82.144 Da
  • Monoisotopic mass82.078247 Da
  • ChemSpider ID122546

More details:






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

1-Pentyne, 4-methyl- [ACD/Index Name]
4-Methyl-1-pentin [German] [ACD/IUPAC Name]
4-Methyl-1-pentyne [ACD/IUPAC Name]
4-Méthyl-1-pentyne [French] [ACD/IUPAC Name]
4-Methylpent-1-yne
7154-75-8 [RN]
Isobutyl acetylene
Isobutylethyne
[7154-75-8]
1-Pentyne, 4-methyl- (8CI, 9CI)
More...

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

MFCD00039857 [DBID]
533882_ALDRICH [DBID]
NSC73905 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      11/1/1965 12:00:00 AM Alfa Aesar L05537
      11-65 Alfa Aesar L05537
      16-23-33-36-62 Alfa Aesar L05537
      3 Alfa Aesar L05537
      Danger Alfa Aesar L05537
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar L05537
      FLAMMABLE / HARMFUL Alfa Aesar L05537
      H225-H304 Alfa Aesar L05537
      Nov-65 Alfa Aesar L05537
      P210-P280-P301+P310-P303+P361+P353-P405-P501a Alfa Aesar L05537
  • Gas Chromatography
    • Retention Index (Kovats):

      551 (estimated with error: 39) NIST Spectra mainlib_231298, replib_118203, replib_452
      550 (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: 7154758; 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
      552 (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: 7154758; 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: 7154758; 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
      553 (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: 7154758; 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: 7154758; 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

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

Density: 0.7±0.1 g/cm3
Boiling Point: 60.0±8.0 °C at 760 mmHg
Vapour Pressure: 209.8±0.0 mmHg at 25°C
Enthalpy of Vaporization: 29.0±0.8 kJ/mol
Flash Point: -29.1±2.8 °C
Index of Refraction: 1.409
Molar Refractivity: 27.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.41
ACD/LogD (pH 5.5): 2.27
ACD/BCF (pH 5.5): 31.22
ACD/KOC (pH 5.5): 408.58
ACD/LogD (pH 7.4): 2.27
ACD/BCF (pH 7.4): 31.22
ACD/KOC (pH 7.4): 408.58
Polar Surface Area: 0 Å2
Polarizability: 11.0±0.5 10-24cm3
Surface Tension: 24.0±3.0 dyne/cm
Molar Volume: 111.7±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  65.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -79.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  201  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -104.6 deg C
    BP  (exp database):  61.2 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  308.6
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  776.01 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.76E-002  atm-m3/mole
   Group Method:   5.23E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.040E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  0.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.253
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7084
   Biowin2 (Non-Linear Model)     :   0.8632
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0176  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7292  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4673
   Biowin6 (MITI Non-Linear Model):   0.6278
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5371
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.6534
     BioHC Half-Life (days)     :   4.5018

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.63E+004 Pa (197 mm Hg)
  Log Koa (Koawin est  ): 2.253
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E-010 
       Octanol/air (Koa) model:  4.4E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.13E-009 
       Mackay model           :  9.14E-009 
       Octanol/air (Koa) model:  3.52E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.8696 E-12 cm3/molecule-sec
      Half-Life =     0.984 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.808 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): 6.63E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  124.9
      Log Koc:  2.096 

 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 = 1.181 (BCF = 15.17)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  0.0523 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      0.935  hours   (56.10 min)
    Half-Life from Model Lake :       86.2  hours   (3.592 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              95.32  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.98  percent
    Total to Air:               94.31  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       23.5            23.6         1000       
   Water     70.1            360          1000       
   Soil      6.01            720          1000       
   Sediment  0.444           3.24e+003    0          
     Persistence Time: 88 hr




                    

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