But-1-yne C4H6 structure

C4H6 structure
Molecular Formula C4H6
Average mass 54.090 Da
Density 0.7±0.1 g/cm3
Boiling Point 7.8±3.0 °C at 760 mmHg
Flash Point -66.0±1.4 °C
Molar Refractivity 18.4±0.3 cm3
Polarizability 7.3±0.5 10-24cm3
Surface Tension 22.3±3.0 dyne/cm
Molar Volume 78.3±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      417 (estimated with error: 39) NIST Spectra mainlib_97, replib_114493
      424 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: -40 C for 12 min; -40 – 125 C at 3 deg.min; 125-185 C at 6 deg/min; 185 – 220 C at 20 deg/min; hold 220 C for 2 min; CAS no: 107006; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.0 um; Data type: Kovats RI; Authors: Hoekman, S.K., Improved gas chromatography procedure for speciated hydrocarbon measurements of vehicle emissions, J. Chromatogr., 639, 1993, 239-253.) NIST Spectra nist ri
      414 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.15 mm; Column length: 25 m; Column type: Capillary; Start T: 20 C; CAS no: 107006; Active phase: CP Sil 5 CB; Carrier gas: H2; Phase thickness: 2 um; Data type: Kovats RI; Authors: Do, L.; Raulin, F., Gas chromatography of Titan’s atmosphere. III. Analysis of low-molecular-weight hydrocarbons and nitriles with a CP-Sil-5 CB WCOT capillary column, J. Chromatogr., 591, 1992, 297-301.) NIST Spectra nist ri
      385 (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: 107006; 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: 107006; 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: 107006; 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: 107006; 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
      420 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 10 m; Column type: Packed; Start T: 26 C; CAS no: 107006; Active phase: Squalane; Data type: Kovats RI; Authors: Zulaica, J.; Guiochon, G., Analyse des hauts polymeres par chromatographie en phase gazeuse de leurs produits de pyrolyse. II. Application a quelques hydrocarbures macromoleculaires purs, Bull. Soc. Chim. Fr., 4, 1966, 1351-1363.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      385 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 107006; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Chen, Y.; Feng, C., QSPR study on gas chromatography retention index of some organic pollutants, Comput. Appl. Chem. (China), 24(10), 2007, 1404-1408., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 107006; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Du, X., Quantitative structure-property relationship study on analysis of retention index of organic compound in gas chromatography, Chemical World (Chinese), 42(8), 2001, 403-406.) NIST Spectra nist ri
      416 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 250 C; CAS no: 107006; Active phase: OV-101; Carrier gas: N2/He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Experimentally measured retention indices., 2005.) NIST Spectra nist ri
      389 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.1 mm; Column length: 20 m; Column type: Capillary; Description: 40C(0.4min) =;10C/min=; 110C=;20C/min =;260C (1min); CAS no: 107006; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: LECO Corporation, Rapid qualitative GC/TOFMS analysis of unleaded gasoline, 2003.) NIST Spectra nist ri
    • Retention Index (Linear):

      408 (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: 107006; 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: 7.8±3.0 °C at 760 mmHg
Vapour Pressure: 1385.7±0.0 mmHg at 25°C
Enthalpy of Vaporization: 24.5±0.0 kJ/mol
Flash Point: -66.0±1.4 °C
Index of Refraction: 1.386
Molar Refractivity: 18.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.53
ACD/LogD (pH 5.5): 1.54
ACD/BCF (pH 5.5): 8.78
ACD/KOC (pH 5.5): 164.78
ACD/LogD (pH 7.4): 1.54
ACD/BCF (pH 7.4): 8.78
ACD/KOC (pH 7.4): 164.78
Polar Surface Area: 0 Å2
Polarizability: 7.3±0.5 10-24cm3
Surface Tension: 22.3±3.0 dyne/cm
Molar Volume: 78.3±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) = 1.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 28.96 (Adapted Stein & Brown method)
 Melting Pt (deg C): -94.05 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.37E+003 (Mean VP of Antoine & Grain methods)
 MP (exp database): -125.7 deg C
 BP (exp database): 8 deg C
 VP (exp database): 1.41E+03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1941
 log Kow used: 1.53 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 2870 mg/L (25 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3615.8 mg/L
 Wat Sol (Exper. database match) = 2870.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.13E-002 atm-m3/mole
 Group Method: 2.18E-002 atm-m3/mole
 Exper Database: 1.89E-02 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.787E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.53 (KowWin est)
 Log Kaw used: -0.112 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 1.642
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7218
 Biowin2 (Non-Linear Model) : 0.9038
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0796 (weeks )
 Biowin4 (Primary Survey Model) : 3.7697 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6010
 Biowin6 (MITI Non-Linear Model): 0.8042
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7825
 Ready Biodegradability Prediction: YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.4593
 BioHC Half-Life (days) : 2.8793

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 1.88E+005 Pa (1.41E+003 mm Hg)
 Log Koa (Koawin est ): 1.642
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.6E-011 
 Octanol/air (Koa) model: 1.08E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.76E-010 
 Mackay model : 1.28E-009 
 Octanol/air (Koa) model: 8.61E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 8.1013 E-12 cm3/molecule-sec
 Half-Life = 1.320 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 15.843 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): 9.26E-010 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 43.79
 Log Koc: 1.641 

 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 = 0.481 (BCF = 3.029)
 log Kow used: 1.53 (estimated)

 Volatilization from Water:
 Henry LC: 0.0189 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 0.7733 hours (46.40 min)
 Half-Life from Model Lake : 70.1 hours (2.921 days)

 Removal In Wastewater Treatment:
 Total removal: 88.06 percent
 Total biodegradation: 0.03 percent
 Total sludge adsorption: 0.52 percent
 Total to Air: 87.52 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 28.2 32 1000 
 Water 67.9 360 1000 
 Soil 3.69 720 1000 
 Sediment 0.164 3.24e+003 0 
 Persistence Time: 91.3 hr




 

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