ChemSpider 2D Image | 1,2-BUTADIENE | C4H6

1,2-BUTADIENE

  • Molecular FormulaC4H6
  • Average mass54.090 Da
  • Monoisotopic mass54.046951 Da
  • ChemSpider ID11051

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

1,2-Butadien [German] [ACD/IUPAC Name]
1,2-BUTADIENE [ACD/Index Name] [ACD/IUPAC Name]
1,2-Butadiène [French] [ACD/IUPAC Name]
Allene, methyl-
Buta-1,2-diene
106-99-0 [RN]
1-methylallene
203-450-8 [EINECS]
209-674-2 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

18853_FLUKA [DBID]
18855_FLUKA [DBID]
HSDB 5705 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      450 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.2 mm; Column length: 100 m; Column type: Capillary; Description: 5C(10min)=>5C/min=>50C(48min)=>1.5C/min=>195C(91min); CAS no: 590192; Active phase: Petrocol DH-100; Carrier gas: He; Data type: Kovats RI; Authors: Haagen-Smit Laboratory, Procedure for the detailed hydrocarbon analysis of gasolines by single column high efficiency (capillary) column gas chromatography, SOP NO. MLD 118, Revision No. 1.1, California Environmental Protection Agency, Air Resources Board, El Monte, California, 1997, 22.) NIST Spectra nist ri
      448 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 26 ft; Column type: Packed; Start T: 70 C; CAS no: 590192; Active phase: SE-30; Substrate: Diatoport S; Data type: Kovats RI; Authors: Widmer, H., Gas chromatographic identification of hydrocarbons using retention indices, J. Gas Chromatogr., , 1967, 506-510.) NIST Spectra nist ri
      427.9 (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: 590192; 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
      428.5 (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: 590192; 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
      429 (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: 590192; 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
      430 (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: 590192; 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: 590192; 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: 590192; 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
      427 (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: 590192; 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
      540 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 26 ft; Column type: Packed; Start T: 70 C; CAS no: 590192; Active phase: Carbowax 20M; Substrate: Diatoport P; Data type: Kovats RI; Authors: Widmer, H., Gas chromatographic identification of hydrocarbons using retention indices, J. Gas Chromatogr., , 1967, 506-510.) NIST Spectra nist ri
      562 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 26 ft; Column type: Packed; Start T: 130 C; CAS no: 590192; Active phase: Carbowax 20M; Substrate: Diatoport P; Data type: Kovats RI; Authors: Widmer, H., Gas chromatographic identification of hydrocarbons using retention indices, J. Gas Chromatogr., , 1967, 506-510.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      427 (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: 590192; 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

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

Density: 0.6±0.1 g/cm3
Boiling Point: 10.7±3.0 °C at 760 mmHg
Vapour Pressure: 1255.6±0.0 mmHg at 25°C
Enthalpy of Vaporization: 24.0±0.0 kJ/mol
Flash Point: -58.5±11.9 °C
Index of Refraction: 1.377
Molar Refractivity: 20.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.97
ACD/LogD (pH 5.5): 1.98
ACD/BCF (pH 5.5): 18.68
ACD/KOC (pH 5.5): 282.91
ACD/LogD (pH 7.4): 1.98
ACD/BCF (pH 7.4): 18.68
ACD/KOC (pH 7.4): 282.91
Polar Surface Area: 0 Å2
Polarizability: 8.0±0.5 10-24cm3
Surface Tension: 6.1±3.0 dyne/cm
Molar Volume: 88.3±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) =  2.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  19.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -117.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E+003  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -136.2 deg C
    BP  (exp database):  10.9 deg C
    VP  (exp database):  1.26E+03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  687.8
       log Kow used: 2.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2837.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.67E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.864E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.06  (KowWin est)
  Log Kaw used:  0.597  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.463
      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)    :   0.5702
   Biowin6 (MITI Non-Linear Model):   0.7444
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5359
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.3730
     BioHC Half-Life (days)     :   2.3603

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.68E+005 Pa (1.26E+003 mm Hg)
  Log Koa (Koawin est  ): 1.463
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.79E-011 
       Octanol/air (Koa) model:  7.13E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.45E-010 
       Mackay model           :  1.43E-009 
       Octanol/air (Koa) model:  5.7E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.1360 E-12 cm3/molecule-sec
      Half-Life =     0.344 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.122 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): 1.04E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.43
      Log Koc:  1.265 

 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 = 0.888 (BCF = 7.721)
       log Kow used: 2.06 (estimated)

 Volatilization from Water:
    Henry LC:  0.0967 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     0.7549  hours   (45.30 min)
    Half-Life from Model Lake :       69.9  hours   (2.913 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              97.40  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.56  percent
    Total to Air:               96.82  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       13.4            9.5          1000       
   Water     83.7            360          1000       
   Soil      2.54            720          1000       
   Sediment  0.316           3.24e+003    0          
     Persistence Time: 73.5 hr




                    

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