ChemSpider 2D Image | Allene | C3H4

Allene

  • Molecular FormulaC3H4
  • Average mass40.064 Da
  • Monoisotopic mass40.031300 Da
  • ChemSpider ID9642

More details:






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

1,2-Propadiene [ACD/Index Name]
207-335-3 [EINECS]
4-01-00-00966 [Beilstein]
Allen [German] [ACD/IUPAC Name]
Allene [ACD/IUPAC Name] [Wiki]
Allène [French] [ACD/IUPAC Name]
12075-35-3 [RN]
463-49-0 [RN]
60731-10-4 [RN]
More...

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

05675_FLUKA [DBID]
294985_ALDRICH [DBID]
CHEBI:37601 [DBID]
HSDB 5135 [DBID]
MFCD00008566 [DBID]
UN2200 [DBID]
  • 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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