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ChemSpider 2D Image | Diacetylene | C4H2

Diacetylene

  • Molecular FormulaC4H2
  • Average mass50.059 Da
  • Monoisotopic mass50.015652 Da
  • ChemSpider ID9603

More details:






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

1,3-Butadiin [German] [ACD/IUPAC Name]
1,3-Butadiyne [ACD/Index Name] [ACD/IUPAC Name]
1,3-Butadiyne [French] [ACD/Index Name] [ACD/IUPAC Name]
460-12-8 [RN]
Buta-1,3-diyne
butadiyne
diacetileno [Portuguese]
Diacetylene [Wiki]
1,3-Butadiyne, homopolymer
More...

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

6389J044O5 [DBID]
UNII:6389J044O5 [DBID]
UNII-6389J044O5 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      gas OU Chemical Safety Data (No longer updated) More details
    • Stability:

      Highly flammable. Readily forms explosive mixtures with air. May form peroxides in storage. OU Chemical Safety Data (No longer updated) More details
    • Safety:

      Safety glasses, good ventilation. Remove all forms of ignition. OU Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      414 (estimated with error: 39) NIST Spectra mainlib_87, replib_34470
      431 (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: 460128; 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
    • Retention Index (Normal Alkane):

      430 (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: 460128; 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
    • Retention Index (Linear):

      445 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 6 K/min; Start T: -50 C; End T: 180 C; Start time: 4 min; CAS no: 460128; Active phase: DB-1; Phase thickness: 1 um; Data type: Linear RI; Authors: Kaiser, E.W.; Siegl, W.O., High resolution gas chromatographic determination of the atmospheric reactivity of engine-out hydrocarbon emissions from a spark-ignited engine, J. Hi. Res. Chromatogr., 17, 1994, 264-270.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 10.3±9.0 °C at 760 mmHg
Vapour Pressure: 1272.9±0.0 mmHg at 25°C
Enthalpy of Vaporization: 24.8±0.8 kJ/mol
Flash Point: -58.8±12.9 °C
Index of Refraction: 1.436
Molar Refractivity: 16.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.81
ACD/LogD (pH 5.5): 1.25
ACD/BCF (pH 5.5): 5.24
ACD/KOC (pH 5.5): 113.82
ACD/LogD (pH 7.4): 1.25
ACD/BCF (pH 7.4): 5.24
ACD/KOC (pH 7.4): 113.82
Polar Surface Area: 0 Å2
Polarizability: 6.4±0.5 10-24cm3
Surface Tension: 33.4±3.0 dyne/cm
Molar Volume: 62.1±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) =  1.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  38.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -67.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E+003  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -36.4 deg C
    BP  (exp database):  10.3 deg C
    VP  (exp database):  1.32E+03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3072
       log Kow used: 1.30 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  9450 mg/L (25 deg C)
        Exper. Ref:  YAWS,CL ET AL (1990)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4735.4 mg/L
    Wat Sol (Exper. database match) =  9450.00
       Exper. Ref:  YAWS,CL ET AL (1990)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.630E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.30  (KowWin est)
  Log Kaw used:  -0.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.407
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7237
   Biowin2 (Non-Linear Model)     :   0.9087
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0885  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7755  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5632
   Biowin6 (MITI Non-Linear Model):   0.7466
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8361
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.4898
     BioHC Half-Life (days)     :   3.0886

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.76E+005 Pa (1.32E+003 mm Hg)
  Log Koa (Koawin est  ): 1.407
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7E-011 
       Octanol/air (Koa) model:  6.27E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.16E-010 
       Mackay model           :  1.36E-009 
       Octanol/air (Koa) model:  5.01E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.2000 E-12 cm3/molecule-sec
      Half-Life =     0.588 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.052 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.006000 E-17 cm3/molecule-sec
      Half-Life =   191.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 9.9E-010 (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 = 0.298 (BCF = 1.985)
       log Kow used: 1.30 (estimated)

 Volatilization from Water:
    Henry LC:  0.0191 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     0.7437  hours   (44.62 min)
    Half-Life from Model Lake :      67.44  hours   (2.81 days)

 Removal In Wastewater Treatment:
    Total removal:              88.17  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     0.48  percent
    Total to Air:               87.66  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       17              13.5         1000       
   Water     79.3            360          1000       
   Soil      3.53            720          1000       
   Sediment  0.172           3.24e+003    0          
     Persistence Time: 78.2 hr




                    

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