1,4-Butynediol C4H6O2 structure

C4H6O2 structure
Molecular Formula C4H6O2
Average mass 86.089 Da
Density 1.2±0.1 g/cm3
Boiling Point 238.0±8.0 °C at 760 mmHg
Flash Point 152.2±0.0 °C
Molar Refractivity 21.7±0.3 cm3
Polarizability 8.6±0.5 10-24cm3
Surface Tension 60.1±3.0 dyne/cm
Molar Volume 72.9±3.0 cm3
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      yellow solid Oxford University Chemical Safety Data (No longer updated) More details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

      Stable. Highly flammable solid. Incompatible with strong oxidizingagents, acid chlorides, acid anhydrides, strong acids, strong bases. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 105 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      21-23/25-34-43-48/22 Alfa Aesar A14539
      25-26-36/37/39-45-46 Alfa Aesar A14539
      6.1 Alfa Aesar A14539
      Danger Alfa Aesar A14539
      DANGER: POISON, CORROSIVE, burns eyes, skin, lungs Alfa Aesar A14539
      DANGER: POISON, CORROSIVE, irritates eyes, skin, lungs Alfa Aesar A14539
      H301-H331-H314-H373-H312-H317 Alfa Aesar A14539
      P260-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar A14539
      Safety glasses, adequate ventilation. Do not breathe dust. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography

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

Density: 1.2±0.1 g/cm3
Boiling Point: 238.0±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 55.2±6.0 kJ/mol
Flash Point: 152.2±0.0 °C
Index of Refraction: 1.506
Molar Refractivity: 21.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.10
ACD/LogD (pH 5.5): -0.98
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.97
ACD/LogD (pH 7.4): -0.98
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.97
Polar Surface Area: 40 Å2
Polarizability: 8.6±0.5 10-24cm3
Surface Tension: 60.1±3.0 dyne/cm
Molar Volume: 72.9±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) = -0.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 209.89 (Adapted Stein & Brown method)
 Melting Pt (deg C): 29.02 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00248 (Modified Grain method)
 MP (exp database): 50 deg C
 BP (exp database): 238 deg C
 VP (exp database): 5.56E-04 mm Hg at 25 deg C
 Subcooled liquid VP: 0.000982 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 7.958e+005
 log Kow used: -0.93 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 3.74e+005 mg/L (25 deg C)
 Exper. Ref: HORT,EV (1978)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L
 Wat Sol (Exper. database match) = 374000.00
 Exper. Ref: HORT,EV (1978)

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Propargyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.44E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.530E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.93 (KowWin est)
 Log Kaw used: -6.230 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.300
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0240
 Biowin2 (Non-Linear Model) : 0.9824
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.3289 (days-weeks )
 Biowin4 (Primary Survey Model) : 3.9824 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8771
 Biowin6 (MITI Non-Linear Model): 0.9482
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.1536
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.131 Pa (0.000982 mm Hg)
 Log Koa (Koawin est ): 5.300
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.29E-005 
 Octanol/air (Koa) model: 4.9E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000827 
 Mackay model : 0.00183 
 Octanol/air (Koa) model: 3.92E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 33.8180 E-12 cm3/molecule-sec
 Half-Life = 0.316 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.795 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec
 Half-Life = 382.000 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 0.00133 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1
 Log Koc: 0.000 

 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 = 0.500 (BCF = 3.162)
 log Kow used: -0.93 (estimated)

 Volatilization from Water:
 Henry LC: 1.44E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.773E+004 hours (1572 days)
 Half-Life from Model Lake : 4.116E+005 hours (1.715E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.75 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.374 7.58 1000 
 Water 36.8 208 1000 
 Soil 62.8 416 1000 
 Sediment 0.0637 1.87e+003 0 
 Persistence Time: 331 hr




 

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