ChemSpider 2D Image | 2,3-Pentadiene | C5H8

2,3-Pentadiene

  • Molecular FormulaC5H8
  • Average mass68.117 Da
  • Monoisotopic mass68.062599 Da
  • ChemSpider ID120150

More details:






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

1,3-Dimethylallene
2,3-Pentadien [German] [ACD/IUPAC Name]
2,3-Pentadiene [ACD/Index Name] [ACD/IUPAC Name]
2,3-Pentadiène [French] [ACD/IUPAC Name]
Penta-2,3-diene
591-96-8 [RN]
CH3CH=C=CHCH3
cis-penta-2,3-diene
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      531 (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: 591968; 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: 591968; 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: 591968; 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
      530 (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: 591968; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Mitra, G.D., Conversion of linear retention indices into logarithmic retention indices, J. Chromatogr., 211, 1981, 239-242., 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: 591968; 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: 591968; 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: 50 ft; Column type: Packed; Start T: 86 C; CAS no: 591968; 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
      531.1 (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: 591968; Active phase: Squalane; Data type: Kovats RI; Authors: Bajus, M.; Vesely, V.; Leclercq, P.A.; Rijks, J.A., Steam cracking of hydrocarbons. 2. Pyrolysis of methylcyclohexane, Ind. Eng. Chem. Prod. Res. Dev., 18(2), 1979, 135-142.) NIST Spectra nist ri
      532 (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: 591968; 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
      539 (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: 591968; 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 (Linear):

      544 (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: 591968; 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: 48.2±0.0 °C at 760 mmHg
Vapour Pressure: 326.6±0.0 mmHg at 25°C
Enthalpy of Vaporization: 28.0±0.8 kJ/mol
Flash Point: -37.6±13.0 °C
Index of Refraction: 1.404
Molar Refractivity: 25.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.50
ACD/LogD (pH 5.5): 2.59
ACD/BCF (pH 5.5): 54.60
ACD/KOC (pH 5.5): 609.70
ACD/LogD (pH 7.4): 2.59
ACD/BCF (pH 7.4): 54.60
ACD/KOC (pH 7.4): 609.70
Polar Surface Area: 0 Å2
Polarizability: 10.0±0.5 10-24cm3
Surface Tension: 8.6±3.0 dyne/cm
Molar Volume: 103.3±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) =  2.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  56.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -103.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  328  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -125.6 deg C
    BP  (exp database):  48.2 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  304.2
       log Kow used: 2.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2218.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.664E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.47  (KowWin est)
  Log Kaw used:  0.793  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.677
      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)    :   0.5227
   Biowin6 (MITI Non-Linear Model):   0.6581
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5299
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.2827
     BioHC Half-Life (days)     :   1.9174

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.33E+004 Pa (325 mm Hg)
  Log Koa (Koawin est  ): 1.677
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.92E-011 
       Octanol/air (Koa) model:  1.17E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.5E-009 
       Mackay model           :  5.54E-009 
       Octanol/air (Koa) model:  9.33E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.2720 E-12 cm3/molecule-sec
      Half-Life =     0.187 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.241 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.633750 E-17 cm3/molecule-sec
      Half-Life =     1.808 Days (at 7E11 mol/cm3)
      Half-Life =     43.399 Hrs
   Fraction sorbed to airborne particulates (phi): 4.02E-009 (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 = 1.205 (BCF = 16.04)
       log Kow used: 2.47 (estimated)

 Volatilization from Water:
    Henry LC:  0.152 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     0.8454  hours   (50.72 min)
    Half-Life from Model Lake :      78.43  hours   (3.268 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.33  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.97  percent
    Total to Air:               97.35  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.58            4.06         1000       
   Water     89.4            360          1000       
   Soil      3.45            720          1000       
   Sediment  0.594           3.24e+003    0          
     Persistence Time: 68.8 hr




                    

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