Allene C3H4 structure

C3H4 structure
Molecular Formula C3H4
Average mass 40.064 Da
Density 0.5±0.1 g/cm3
Boiling Point -31.0±7.0 °C at 760 mmHg
Flash Point -84.8±13.0 °C
Molar Refractivity 15.3±0.3 cm3
Polarizability 6.1±0.5 10-24cm3
Surface Tension 3.6±3.0 dyne/cm
Molar Volume 73.3±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      326 (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: 463490; 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
      329.5 (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: 463490; 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
      311 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 10 m; Column type: Capillary; Start T: 100 C; CAS no: 463490; Active phase: PoraPLOT Q; Carrier gas: H2; Phase thickness: 10 um; Data type: Kovats RI; Authors: Do, L.; Raulin, F., Gas chromatography of Titan’s atmosphere. I. Analysis of low-molecular-weight hydrocarbons and nitriles with a PoraPLOT Q porous polymer coated open-tubular capillary column, J. Chromatogr., 481, 1989, 45-54.) NIST Spectra nist ri
      316 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 10 m; Column type: Capillary; Start T: 160 C; CAS no: 463490; Active phase: PoraPLOT Q; Carrier gas: H2; Phase thickness: 10 um; Data type: Kovats RI; Authors: Do, L.; Raulin, F., Gas chromatography of Titan’s atmosphere. I. Analysis of low-molecular-weight hydrocarbons and nitriles with a PoraPLOT Q porous polymer coated open-tubular capillary column, J. Chromatogr., 481, 1989, 45-54.) NIST Spectra nist ri
      317 (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: 463490; 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
      318 (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: 463490; 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
      319 (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: 463490; 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
      320 (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: 463490; 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
      336 (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: 463490; 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):

      308 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 5 K/min; Start T: 50 C; End T: 220 C; End time: 0 min; Start time: 0 min; CAS no: 463490; Active phase: Porapack Q; Carrier gas: Nitrogen; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Konukhova, S.V., Gas Chromatographic Identification of Ecologically Safe Freones, Vestn. of St. Petersburg Univ. (Rus.), , 1992, 66-70, In original 66-70.) NIST Spectra nist ri

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

Density: 0.5±0.1 g/cm3
Boiling Point: -31.0±7.0 °C at 760 mmHg
Vapour Pressure: 5023.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 21.4±0.8 kJ/mol
Flash Point: -84.8±13.0 °C
Index of Refraction: 1.339
Molar Refractivity: 15.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.45
ACD/LogD (pH 5.5): 1.49
ACD/BCF (pH 5.5): 7.93
ACD/KOC (pH 5.5): 153.27
ACD/LogD (pH 7.4): 1.49
ACD/BCF (pH 7.4): 7.93
ACD/KOC (pH 7.4): 153.27
Polar Surface Area: 0 Å2
Polarizability: 6.1±0.5 10-24cm3
Surface Tension: 3.6±3.0 dyne/cm
Molar Volume: 73.3±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) = 1.65
 Log Kow (Exper. database match) = 1.45
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): -18.32 (Adapted Stein & Brown method)
 Melting Pt (deg C): -132.94 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.03E+003 (Mean VP of Antoine & Grain methods)
 MP (exp database): -136.2 deg C
 BP (exp database): -34.4 deg C
 VP (exp database): 5.43E+03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2147
 log Kow used: 1.45 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3385.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.17E-002 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.866E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.45 (exp database)
 Log Kaw used: 0.402 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 1.048
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7285
 Biowin2 (Non-Linear Model) : 0.9198
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1106 (weeks )
 Biowin4 (Primary Survey Model) : 3.7899 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6177
 Biowin6 (MITI Non-Linear Model): 0.8150
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5420
 Ready Biodegradability Prediction: YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.4632
 BioHC Half-Life (days) : 2.9054

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 7.24E+005 Pa (5.43E+003 mm Hg)
 Log Koa (Koawin est ): 1.048
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.14E-012 
 Octanol/air (Koa) model: 2.74E-012 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.5E-010 
 Mackay model : 3.31E-010 
 Octanol/air (Koa) model: 2.19E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 9.8200 E-12 cm3/molecule-sec
 Half-Life = 1.089 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 13.070 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.015000 E-17 cm3/molecule-sec
 Half-Life = 76.400 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 2.41E-010 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 9.99
 Log Koc: 1.000 

 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 = 0.417 (BCF = 2.609)
 log Kow used: 1.45 (expkow database)

 Volatilization from Water:
 Henry LC: 0.0617 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 0.6519 hours (39.12 min)
 Half-Life from Model Lake : 60.19 hours (2.508 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 95.99 percent
 Total biodegradation: 0.02 percent
 Total sludge adsorption: 0.38 percent
 Total to Air: 95.59 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 26 25.7 1000 
 Water 72.2 360 1000 
 Soil 1.67 720 1000 
 Sediment 0.167 3.24e+003 0 
 Persistence Time: 85.3 hr




 

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