ChemSpider 2D Image | Ethylallene | C5H8

Ethylallene

  • Molecular FormulaC5H8
  • Average mass68.117 Da
  • Monoisotopic mass68.062599 Da
  • ChemSpider ID11100

More details:






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

1,2-Pentadien [German] [ACD/IUPAC Name]
1,2-Pentadiene [ACD/Index Name] [ACD/IUPAC Name]
1,2-Pentadiène [French] [ACD/IUPAC Name]
209-737-4 [EINECS]
591-95-7 [RN]
Ethylallene
Penta-1,2-diene
[591-95-7]
1,2-Pentadien
1-METHYL-2,3-BUTADIENE
More...

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

TQ3OA4EJO9 [DBID]
UNII:TQ3OA4EJO9 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      526 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 50 C; CAS no: 591957; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Rijks, J.A.; Cramers, C.A., High precision capillary gas chromatography of hydrocarbons, Chromatographia, 7(3), 1974, 99-106., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 70 C; CAS no: 591957; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Rijks, J.A.; Cramers, C.A., High precision capillary gas chromatography of hydrocarbons, Chromatographia, 7(3), 1974, 99-106., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 70 C; CAS no: 591957; Active phase: Squalane; Data type: Kovats RI; Authors: Bajus, M.; Vesely, V.; Leclercq, P.A.; Rijks, J.A., Steam cracking of hydrocarbons. 1. Pyrolysis of heptane, Ind. Eng. Chem. Prod. Res. Dev., 18(1), 1979, 30-37., 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: 591957; 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: 591957; 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
      525 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 50 C; CAS no: 591957; Active phase: Squalane; Data type: Kovats RI; Authors: Bajus, M.; Vesely, V.; Leclercq, P.A.; Rijks, J.A., Steam cracking of hydrocarbons. 1. Pyrolysis of heptane, Ind. Eng. Chem. Prod. Res. Dev., 18(1), 1979, 30-37.) NIST Spectra nist ri
      527 (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: 591957; 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: 591957; 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: 591957; 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 length: 10 m; Column type: Packed; Start T: 26 C; CAS no: 591957; 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):

      516.5 (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: 591957; 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
      514.5 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 40 C; End T: 250 C; End time: 10 min; Start time: 2 min; CAS no: 591957; Active phase: ZB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mauriello, G.; Marino, R.; D'Auria, M.; Cerone, G.; Luigi Rana, G., Determination of volatile organic compounds from Truffles via SPME-GC-MS, J. Chromatogr. Sci., 42(6), 2004, 299-305.) NIST Spectra nist ri

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

Density: 0.6±0.1 g/cm3
Boiling Point: 44.9±3.0 °C at 760 mmHg
Vapour Pressure: 369.5±0.0 mmHg at 25°C
Enthalpy of Vaporization: 27.7±0.8 kJ/mol
Flash Point: -36.5±11.9 °C
Index of Refraction: 1.391
Molar Refractivity: 24.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.50
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 39.34
ACD/KOC (pH 5.5): 482.15
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 39.34
ACD/KOC (pH 7.4): 482.15
Polar Surface Area: 0 Å2
Polarizability: 9.9±0.5 10-24cm3
Surface Tension: 8.4±3.0 dyne/cm
Molar Volume: 104.8±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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  46.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -104.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  370  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -137.3 deg C
    BP  (exp database):  44.9 deg C
    VP  (exp database):  3.68E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  260.7
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1037.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.272E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  0.719  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.831
      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)    :   0.5779
   Biowin6 (MITI Non-Linear Model):   0.7491
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5619
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.4394
     BioHC Half-Life (days)     :   2.7502

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.91E+004 Pa (368 mm Hg)
  Log Koa (Koawin est  ): 1.831
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.11E-011 
       Octanol/air (Koa) model:  1.66E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.21E-009 
       Mackay model           :  4.89E-009 
       Octanol/air (Koa) model:  1.33E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.1013 E-12 cm3/molecule-sec
      Half-Life =     0.333 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.998 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.097500 E-17 cm3/molecule-sec
      Half-Life =    11.754 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 3.55E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  33.98
      Log Koc:  1.531 

 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 = 1.266 (BCF = 18.44)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  0.128 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      0.846  hours   (50.76 min)
    Half-Life from Model Lake :      78.43  hours   (3.268 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.03  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     1.11  percent
    Total to Air:               96.90  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       10.4            7.05         1000       
   Water     84.7            360          1000       
   Soil      4.22            720          1000       
   Sediment  0.64            3.24e+003    0          
     Persistence Time: 72.6 hr




                    

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