Glycolic acid C2H4O3 structure – Flashcards

Flashcard maker : Carmen Dawson

Molecular Formula C2H4O3
Average mass 76.051 Da
Density 1.4±0.1 g/cm3
Boiling Point 265.6±13.0 °C at 760 mmHg
Flash Point 128.7±16.3 °C
Molar Refractivity 14.4±0.3 cm3
Polarizability 5.7±0.5 10-24cm3
Surface Tension 61.4±3.0 dyne/cm
Molar Volume 53.7±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      76 °C TCI G0196
      74-80 °C Alfa Aesar
      80 °C Oxford University Chemical Safety Data (No longer updated) More details
      76-80 °C Merck Millipore 1536, 804104
      80 °C Jean-Claude Bradley Open Melting Point Dataset 15819
      79.5 °C Jean-Claude Bradley Open Melting Point Dataset 22391
      77 °C Jean-Claude Bradley Open Melting Point Dataset 7272
      10 °C Alfa Aesar L14980
      74-80 °C Alfa Aesar A12511
      74-80 °C SynQuest 2129-1-20
      75-80 °C Oakwood 058235
      75-80 °C LabNetwork LN00193631
      80 °C FooDB FDB003298
    • Experimental Boiling Point:

      112 °C Alfa Aesar L14980
      112 °C LabNetwork LN00193631
      100 °C (Decomposes) FooDB FDB003298
    • Experimental Flash Point:

      129 °C Oakwood 058235
      112 °C LabNetwork LN00193631
      129 °C LabNetwork LN00193631
    • Experimental Gravity:

      1.49 g/mL Alfa Aesar A12511
      1.27 g/mL Alfa Aesar L14980
    • Experimental Refraction Index:

      1.411 Alfa Aesar L14980
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      76 °C TCI
      76 °C TCI G0196
  • Miscellaneous
    • Appearance:

      colourless crystalline solid Oxford University Chemical Safety Data (No longer updated) More details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

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 Oxford University Chemical Safety Data (No longer updated) More details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

      ORL-RAT LD50 1950 mg kg-1, IVN-CAT LD50 1000 mg kg-1, ORL-GPG LD50 1920 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      20/22-34 Alfa Aesar A12511, L14980
      22-34 Alfa Aesar A12511
      26-36/37/39-45 Alfa Aesar A12511, L14980
      34 Alfa Aesar L14980
      8 Alfa Aesar A12511, L14980
      9-20-23-26-36/37/39-45-60 Alfa Aesar L14980
      9-20-26-36/37/39-45-60 Alfa Aesar A12511
      C Abblis Chemicals AB1011457
      Corrosive/Hygroscopic SynQuest 2129-1-20
      Danger Alfa Aesar A12511, L14980
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar A12511, L14980
      H314-H302-H332 Alfa Aesar A12511, L14980
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar L14980
      P280-P305+P351+P338-P309-P310 Alfa Aesar A12511
      R20,R34 SynQuest 2129-1-20
      S23,S24/25,S26,S36/37/39,S45 SynQuest 2129-1-20
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      819 (estimated with error: 89) NIST Spectra mainlib_228264, replib_221232

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

Density: 1.4±0.1 g/cm3
Boiling Point: 265.6±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 58.5±6.0 kJ/mol
Flash Point: 128.7±16.3 °C
Index of Refraction: 1.450
Molar Refractivity: 14.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.05
ACD/LogD (pH 5.5): -3.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 58 Å2
Polarizability: 5.7±0.5 10-24cm3
Surface Tension: 61.4±3.0 dyne/cm
Molar Volume: 53.7±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) = -1.07
 Log Kow (Exper. database match) = -1.11
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 202.74 (Adapted Stein & Brown method)
 Melting Pt (deg C): 23.33 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.017 (Modified Grain method)
 MP (exp database): 79.5 deg C
 VP (exp database): 2.00E-02 mm Hg at 25 deg C
 Subcooled liquid VP: 0.0692 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): 1e+006
 log Kow used: -1.11 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 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 : 8.54E-008 atm-m3/mole
 Group Method: 6.29E-011 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.701E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -1.11 (exp database)
 Log Kaw used: -5.457 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.347
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9428
 Biowin2 (Non-Linear Model) : 0.9756
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.5557 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.2530 (hours-days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8776
 Biowin6 (MITI Non-Linear Model): 0.9478
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.1816
 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): 9.23 Pa (0.0692 mm Hg)
 Log Koa (Koawin est ): 4.347
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.25E-007 
 Octanol/air (Koa) model: 5.46E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.17E-005 
 Mackay model : 2.6E-005 
 Octanol/air (Koa) model: 4.37E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 3.1118 E-12 cm3/molecule-sec
 Half-Life = 3.437 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 41.247 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.89E-005 (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: -1.11 (expkow database)

 Volatilization from Water:
 Henry LC: 8.54E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 5980 hours (249.1 days)
 Half-Life from Model Lake : 6.53E+004 hours (2721 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 2.17 82.5 1000 
 Water 36.5 208 1000 
 Soil 61.2 416 1000 
 Sediment 0.0632 1.87e+003 0 
 Persistence Time: 333 hr




 

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