Pent-2-yne C5H8 structure

C5H8 structure
Molecular Formula C5H8
Average mass 68.117 Da
Density 0.7±0.1 g/cm3
Boiling Point 56.7±3.0 °C at 760 mmHg
Flash Point -28.1±11.2 °C
Molar Refractivity 23.2±0.3 cm3
Polarizability 9.2±0.5 10-24cm3
Surface Tension 24.2±3.0 dyne/cm
Molar Volume 94.4±3.0 cm3
  • 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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