Propiolic acid C3H2O2 structure

C3H2O2 structure
Molecular Formula C3H2O2
Average mass 70.047 Da
Density 1.2±0.1 g/cm3
Boiling Point 139.7±0.0 °C at 760 mmHg
Flash Point 58.9±0.0 °C
Molar Refractivity 15.3±0.3 cm3
Polarizability 6.1±0.5 10-24cm3
Surface Tension 53.0±3.0 dyne/cm
Molar Volume 56.4±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      viscous yellow liquid Oxford University Chemical Safety Data (No longer updated) More details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

      Stable. Incompatible with bases, oxidizing agents, reducing agents.Combustible. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      20-23-26-27-36/37/39-45-60 Alfa Aesar A13245
      24/25-34 Alfa Aesar A13245
      8 Alfa Aesar A13245
      Danger Alfa Aesar A13245
      DANGER: FLAMMABLE, CORROSIVE, burns skin and eyes Alfa Aesar A13245
      H301-H311-H314-H226 Alfa Aesar A13245
      P210-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501a Alfa Aesar A13245
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Toxic/Corrosive/Flammable/Keep Cold SynQuest 2521-1-01
  • Gas Chromatography
    • Retention Index (Kovats):

      674 (estimated with error: 51) NIST Spectra mainlib_211320
    • Retention Index (Normal Alkane):

      660 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 471250; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Informational Maitenance of Gas Chromatographic Identification of Organic Compounds in Ecoanalytical Investigations, Z. Anal. Chem., 51(11), 1996, 1140-1148, In original 1140-1148.) NIST Spectra nist ri
      1538 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 80 C; End T: 250 C; End time: 30 min; CAS no: 471250; Active phase: TC-Wax; Carrier gas: He; Data type: Normal alkane RI; Authors: Miyazawa, M.; Okuno, Y., Volatile components from the roots of Scrophularia ningpoensis Hemsl., Flavour Fragr. J., 18, 2003, 398-400.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 139.7±0.0 °C at 760 mmHg
Vapour Pressure: 3.7±0.5 mmHg at 25°C
Enthalpy of Vaporization: 41.6±6.0 kJ/mol
Flash Point: 58.9±0.0 °C
Index of Refraction: 1.456
Molar Refractivity: 15.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.31
ACD/LogD (pH 5.5): -3.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.66
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 6.1±0.5 10-24cm3
Surface Tension: 53.0±3.0 dyne/cm
Molar Volume: 56.4±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) = -0.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 152.78 (Adapted Stein & Brown method)
 Melting Pt (deg C): 16.76 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.52 (Mean VP of Antoine & Grain methods)
 MP (exp database): 9 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 4.919e+005
 log Kow used: -0.19 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 5.1231e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.52E-007 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.596E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.19 (KowWin est)
 Log Kaw used: -5.207 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.017
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7869
 Biowin2 (Non-Linear Model) : 0.9344
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.4090 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.1322 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6849
 Biowin6 (MITI Non-Linear Model): 0.8373
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.0229
 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): 429 Pa (3.22 mm Hg)
 Log Koa (Koawin est ): 5.017
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.99E-009 
 Octanol/air (Koa) model: 2.55E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.52E-007 
 Mackay model : 5.59E-007 
 Octanol/air (Koa) model: 2.04E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 2.9700 E-12 cm3/molecule-sec
 Half-Life = 3.601 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 43.216 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): 4.06E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.201
 Log Koc: 0.079 

 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: -0.19 (estimated)

 Volatilization from Water:
 Henry LC: 1.52E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3225 hours (134.4 days)
 Half-Life from Model Lake : 3.525E+004 hours (1469 days)

 Removal In Wastewater Treatment:
 Total removal: 1.86 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 percent
 Total to Air: 0.01 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 3.17 85.6 1000 
 Water 37.2 208 1000 
 Soil 59.6 416 1000 
 Sediment 0.0647 1.87e+003 0 
 Persistence Time: 315 hr




 

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