Diacetylene C4H2 structure

C4H2 structure
Molecular Formula C4H2
Average mass 50.059 Da
Density 0.8±0.1 g/cm3
Boiling Point 10.3±9.0 °C at 760 mmHg
Flash Point -58.8±12.9 °C
Molar Refractivity 16.2±0.3 cm3
Polarizability 6.4±0.5 10-24cm3
Surface Tension 33.4±3.0 dyne/cm
Molar Volume 62.1±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      gas Oxford University Chemical Safety Data (No longer updated) More details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

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 Oxford University Chemical Safety Data (No longer updated) More details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

      Safety glasses, good ventilation. Remove all forms of ignition. Oxford University Chemical Safety Data (No longer updated) More details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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