ChemSpider 2D Image | Pent-2-yne | C5H8

Pent-2-yne

  • Molecular FormulaC5H8
  • Average mass68.117 Da
  • Monoisotopic mass68.062599 Da
  • ChemSpider ID11807

More details:



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

Pent-2-yne [Wiki]
210-989-2 [EINECS]
2-Pentin [German] [ACD/IUPAC Name]
2-Pentyne [ACD/Index Name] [ACD/IUPAC Name]
2-Pentyne [French] [ACD/Index Name] [ACD/IUPAC Name]
Pent-2-in
1-Ethyl-2-methylacetylene
6261-22-9 [RN]
627-21-4 [RN]
Ethyl methyl acetylene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

271357_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      11-36/37/38-65 Alfa Aesar L02973
      3 Alfa Aesar L02973
      9-16-26-29-33-37-62 Alfa Aesar L02973
      Danger Alfa Aesar L02973
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar L02973
      FLAMMABLE / HARMFUL / IRRITANT Alfa Aesar L02973
      H225-H304-H315-H319-H335 Alfa Aesar L02973
      P210-P280g-P301+P310-P305+P351+P338-P315-P403 Alfa Aesar L02973
  • Gas Chromatography
    • Retention Index (Kovats):

      536 (estimated with error: 39) NIST Spectra mainlib_114401, replib_19042, replib_19043, replib_231203
      549 (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: 627214; 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: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Start T: 27 C; CAS no: 627214; Active phase: OV-1; Carrier gas: He; Phase thickness: 0.50 um; Data type: Kovats RI; Authors: Heberger, K., Identification of C5H8 Isomers Through Reactions of Singlet Methylene, CH2(a1A1), with Unsaturated Hydrocarbons Using Capillary Gas Chromatography - Mass Spectrometry, Analyst, 115, 1990, 725-729.) NIST Spectra nist ri
      570 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Start T: 75 C; CAS no: 627214; Active phase: OV-1; Carrier gas: He; Phase thickness: 0.50 um; Data type: Kovats RI; Authors: Heberger, K., Identification of C5H8 Isomers Through Reactions of Singlet Methylene, CH2(a1A1), with Unsaturated Hydrocarbons Using Capillary Gas Chromatography - Mass Spectrometry, Analyst, 115, 1990, 725-729.) NIST Spectra nist ri
      579 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Start T: 30 C; CAS no: 627214; Active phase: OV-1; Carrier gas: He; Phase thickness: 0.50 um; Data type: Kovats RI; Authors: Heberger, K., Identification of C5H8 Isomers Through Reactions of Singlet Methylene, CH2(a1A1), with Unsaturated Hydrocarbons Using Capillary Gas Chromatography - Mass Spectrometry, Analyst, 115, 1990, 725-729.) NIST Spectra nist ri
      547 (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: 627214; 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
      548 (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: 627214; 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: 67 C; CAS no: 627214; 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
    • Retention Index (Linear):

      566 (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: 627214; 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: 56.7±3.0 °C at 760 mmHg
Vapour Pressure: 237.4±0.0 mmHg at 25°C
Enthalpy of Vaporization: 28.7±0.8 kJ/mol
Flash Point: -28.1±11.2 °C
Index of Refraction: 1.407
Molar Refractivity: 23.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.99
ACD/LogD (pH 5.5): 1.92
ACD/BCF (pH 5.5): 16.87
ACD/KOC (pH 5.5): 263.00
ACD/LogD (pH 7.4): 1.92
ACD/BCF (pH 7.4): 16.87
ACD/KOC (pH 7.4): 263.00
Polar Surface Area: 0 Å2
Polarizability: 9.2±0.5 10-24cm3
Surface Tension: 24.2±3.0 dyne/cm
Molar Volume: 94.4±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) =  2.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  64.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -48.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  244  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -109.3 deg C
    BP  (exp database):  56.1 deg C
    VP  (exp database):  2.36E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  658.8
       log Kow used: 2.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2173 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-002  atm-m3/mole
   Group Method:   9.96E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.320E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.08  (KowWin est)
  Log Kaw used:  -0.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.313
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7151
   Biowin2 (Non-Linear Model)     :   0.8851
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0486  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7495  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5597
   Biowin6 (MITI Non-Linear Model):   0.7364
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7029
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.3624
     BioHC Half-Life (days)     :   2.3036

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.15E+004 Pa (236 mm Hg)
  Log Koa (Koawin est  ): 2.313
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.53E-011 
       Octanol/air (Koa) model:  5.05E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.44E-009 
       Mackay model           :  7.63E-009 
       Octanol/air (Koa) model:  4.04E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.2373 E-12 cm3/molecule-sec
      Half-Life =     0.379 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.545 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): 5.54E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  80.77
      Log Koc:  1.907 

 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 = 0.903 (BCF = 7.994)
       log Kow used: 2.08 (estimated)

 Volatilization from Water:
    Henry LC:  0.00996 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:     0.8907  hours   (53.44 min)
    Half-Life from Model Lake :      78.92  hours   (3.288 days)

 Removal In Wastewater Treatment:
    Total removal:              79.70  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     0.88  percent
    Total to Air:               78.79  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       11.1            9.08         1000       
   Water     74.1            360          1000       
   Soil      14.6            720          1000       
   Sediment  0.286           3.24e+003    0          
     Persistence Time: 84.4 hr




                    

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