ChemSpider 2D Image | t-Butylacetylene | C6H10

t-Butylacetylene

  • Molecular FormulaC6H10
  • Average mass82.144 Da
  • Monoisotopic mass82.078247 Da
  • ChemSpider ID12924

More details:






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

1-Butyne, 3,3-dimethyl- [ACD/Index Name]
213-035-3 [EINECS]
3,3-Dimethyl-1-butin [German] [ACD/IUPAC Name]
3,3-Dimethyl-1-butyne [ACD/IUPAC Name]
3,3-Diméthyl-1-butyne [French] [ACD/IUPAC Name]
3,3-Dimethylbut-1-in
3,3-dimethylbut-1-yne
917-92-0 [RN]
t-Butylacetylene
tert-Butylacetylene
More...

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

MFCD00008852 [DBID]
244392_ALDRICH [DBID]
39840_FLUKA [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid OU Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable, but highly flammable. Readily forms explosivemixtures with air. Note low flash point. OU Chemical Safety Data (No longer updated) More details
    • Safety:

      11/1/1965 12:00:00 AM Alfa Aesar A14013
      11-65 Alfa Aesar A14013
      3 Alfa Aesar A14013
      3/7-9-16-29-33-62 Alfa Aesar A14013
      Danger Alfa Aesar A14013
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar A14013
      Extremely Flammable/Irritant/Keep Cold SynQuest 1500-1-00
      H225-H304 Alfa Aesar A14013
      Highly Flammable/Harmful/Irritant/Light Sensitive/Keep Cold/Store under Argon SynQuest 1500-1-00
      IRRITANT Matrix Scientific 069646
      Nov-65 Alfa Aesar A14013
      P210-P233-P273-P301+P330+P331-P315-P403+P235 Alfa Aesar A14013
      Safety glasses, good ventilation. Remove all sources ofignition from the working area. Ensure that vapour cannot build up inthe working environment. OU Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      531 (estimated with error: 39) NIST Spectra mainlib_114416, replib_19277, replib_238641
      467 (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: 917920; 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
    • Retention Index (Normal Alkane):

      498 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 917920; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Marinichev, A.N., Comparison of Topological and Dynamics Molecular Characteristics for Precalculation of Chromatographic Retention Parameters of Organic Compounds (in Russian), Zh. Struct. Khim., 42(5), 2001, 893-902, In original 893-902.) NIST Spectra nist ri
    • Retention Index (Linear):

      509 (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: 917920; 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: 37.7±0.0 °C at 760 mmHg
Vapour Pressure: 480.9±0.0 mmHg at 25°C
Enthalpy of Vaporization: 27.1±0.8 kJ/mol
Flash Point: -41.2±2.8 °C
Index of Refraction: 1.411
Molar Refractivity: 27.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.23
ACD/LogD (pH 5.5): 2.45
ACD/BCF (pH 5.5): 42.68
ACD/KOC (pH 5.5): 511.15
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 42.68
ACD/KOC (pH 7.4): 511.15
Polar Surface Area: 0 Å2
Polarizability: 11.0±0.5 10-24cm3
Surface Tension: 23.4±3.0 dyne/cm
Molar Volume: 111.4±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) =  2.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  55.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -73.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  482  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -78.2 deg C
    BP  (exp database):  37.7 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  332.2
       log Kow used: 2.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1139.7 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:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.568E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.41  (KowWin est)
  Log Kaw used:  0.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.223
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5245
   Biowin2 (Non-Linear Model)     :   0.5297
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8055  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5758  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5366
   Biowin6 (MITI Non-Linear Model):   0.6483
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2631
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.8736
     BioHC Half-Life (days)     :   7.4753

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.41E+004 Pa (481 mm Hg)
  Log Koa (Koawin est  ): 2.223
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.68E-011 
       Octanol/air (Koa) model:  4.1E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.69E-009 
       Mackay model           :  3.74E-009 
       Octanol/air (Koa) model:  3.28E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.5018 E-12 cm3/molecule-sec
      Half-Life =     1.426 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.109 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): 2.72E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  96.63
      Log Koc:  1.985 

 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 = 1.152 (BCF = 14.19)
       log Kow used: 2.41 (estimated)

 Volatilization from Water:
    Henry LC:  0.0376 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      0.939  hours   (56.34 min)
    Half-Life from Model Lake :      86.24  hours   (3.593 days)

 Removal In Wastewater Treatment:
    Total removal:              93.61  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.97  percent
    Total to Air:               92.62  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       28              34.1         1000       
   Water     64.6            360          1000       
   Soil      6.99            720          1000       
   Sediment  0.391           3.24e+003    0          
     Persistence Time: 95.6 hr




                    

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