Methacrylic acid C4H6O2 structure – Flashcards

Flashcard maker : Niamh Mitchell

Molecular Formula C4H6O2
Average mass 86.089 Da
Density 1.0±0.1 g/cm3
Boiling Point 160.5±0.0 °C at 760 mmHg
Flash Point 76.7±0.0 °C
Molar Refractivity 21.7±0.3 cm3
Polarizability 8.6±0.5 10-24cm3
Surface Tension 30.9±3.0 dyne/cm
Molar Volume 84.1±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      16 °C Alfa Aesar
      16 °C Oxford University Chemical Safety Data (No longer updated) More details
      16 °C Jean-Claude Bradley Open Melting Point Dataset 15891, 21752, 28236, 7452
      16 °C Alfa Aesar A11543, 15546
      12-16 °C SynQuest 2321-1-02
      16 °C LabNetwork LN00195000
      16 °C FooDB FDB004841
    • Experimental Boiling Point:

      163 °C Alfa Aesar
      325 F (162.7778 °C)
      NIOSH OZ2975000
      163 °C Oxford University Chemical Safety Data (No longer updated) More details
      163 °C Alfa Aesar A11543, 15546
      163 °C SynQuest 2321-1-02
      163 °C LabNetwork LN00195000
    • Experimental Vapor Pressure:

      0.7 mmHg NIOSH OZ2975000
    • Experimental LogP:

      0.831 Vitas-M STL163339
    • Experimental Flash Point:

      15 °C TCI M0079
      65 °C Alfa Aesar
      76 °C Oxford University Chemical Safety Data (No longer updated) More details
      65 °C Alfa Aesar
      65 °F (18.3333 °C)
      Alfa Aesar A11543, 15546
      77 °C SynQuest 2321-1-02
      77 °C LabNetwork LN00195000
    • Experimental Freezing Point:

      61 F (16.1111 °C)
      NIOSH OZ2975000
    • Experimental Gravity:

      20 g/mL Merck Millipore 1916
      20 g/l Merck Millipore 1916, 800578
      20 g/mL SynQuest 2321-1-02
      1.015 g/mL Alfa Aesar A11543, 15546
      1.015 g/mL SynQuest 2321-1-02
    • Experimental Refraction Index:

      1.431 Alfa Aesar A11543, 15546
  • Miscellaneous
    • Appearance:

      Colorless liquid or solid (below 61F) with an acrid, repulsive odor. NIOSH OZ2975000
      colourless liquid or crystals with an unpleasant odour. Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      May be stabilized by the addition of MEHQ (Hydroquinone methyl ether, ca. 250 ppm) or hydroquinone. In the absence of a stabilizer this material will readilypolymerize. Combustible. Incompatible with
      strong oxidizing agents,hydrochloric acid. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 1060 mg kg-1, IPR-MUS LD50 48 mg kg-1, ORL-MUS LD50 1600 mg kg-1, SKN-RBT LD50 500 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      21/22-35 Alfa Aesar 15546, A11543
      26-36/37/39-45 Alfa Aesar 15546, A11543
      8 Alfa Aesar 15546, A11543
      Corrosive/Harmful/Light Sensitive/Keep Cold/Store under Argon SynQuest 2321-1-02
      Danger Alfa Aesar 15546, A11543
      DANGER: CORROSIVE, burns skin & eyes Alfa Aesar A11543
      DANGER: CORROSIVE, irritates skin & eyes Alfa Aesar 15546, A11543
      H314-H302-H312 Alfa Aesar 15546, A11543
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar 15546, A11543
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
    • First-Aid:

      Eye: Irrigate immediately Skin: Water flush immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH OZ2975000
    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH OZ2975000
    • Symptoms:

      Irritation eyes, skin, mucous membrane; eye, skin burns NIOSH OZ2975000
    • Target Organs:

      Eyes, skin, respiratory system NIOSH OZ2975000
    • Incompatibility:

      Oxidizers, elevated temperatures, hydrochloric acid [Note: Typically contains 100 ppm of the monomethyl ether of hydroquinone to prevent polymerization.] NIOSH OZ2975000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: Daily Provide: Eyewash, Quick drench NIOSH OZ2975000
    • Exposure Limits:

      NIOSH REL : TWA 20 ppm (70 mg/m 3 ) [skin] OSHA PEL ?: none NIOSH OZ2975000
  • Gas Chromatography
    • Retention Index (Kovats):

      742 (estimated with error: 51) NIST Spectra mainlib_291422, replib_604, replib_228225
    • Retention Index (Normal Alkane):

      711 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 200 C; Start time: 5 min; CAS no: 79414; Active phase: DB-5; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Meynier, A.; Novelli, E.; Chissolinim, R.; Zanardi, E.; Gandemer, G., Volatile compounds of commercial Milano salami, Meat Sci., 51, 1999, 175-183.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 160.5±0.0 °C at 760 mmHg
Vapour Pressure: 1.2±0.6 mmHg at 25°C
Enthalpy of Vaporization: 43.8±6.0 kJ/mol
Flash Point: 76.7±0.0 °C
Index of Refraction: 1.430
Molar Refractivity: 21.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.83
ACD/LogD (pH 5.5): -0.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.14
ACD/LogD (pH 7.4): -1.96
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 8.6±0.5 10-24cm3
Surface Tension: 30.9±3.0 dyne/cm
Molar Volume: 84.1±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) = 0.99
 Log Kow (Exper. database match) = 0.93
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 159.35 (Adapted Stein & Brown method)
 Melting Pt (deg C): -7.03 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.18 (Mean VP of Antoine & Grain methods)
 MP (exp database): 16 deg C
 BP (exp database): 163 deg C
 VP (exp database): 9.90E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 5.07e+004
 log Kow used: 0.93 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 8.9e+004 mg/L (25 deg C)
 Exper. Ref: ISHOW (NA--)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 30483 mg/L
 Wat Sol (Exper. database match) = 89000.00
 Exper. Ref: ISHOW (NA--)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.53E-007 atm-m3/mole
 Group Method: 7.39E-007 atm-m3/mole
 Exper Database: 3.88E-07 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.871E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.93 (exp database)
 Log Kaw used: -4.800 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 5.730
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7793
 Biowin2 (Non-Linear Model) : 0.9190
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.3735 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.1091 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6500
 Biowin6 (MITI Non-Linear Model): 0.7775
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7962
 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): 132 Pa (0.99 mm Hg)
 Log Koa (Koawin est ): 5.730
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.27E-008 
 Octanol/air (Koa) model: 1.32E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 8.21E-007 
 Mackay model : 1.82E-006 
 Octanol/air (Koa) model: 1.05E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 18.6460 E-12 cm3/molecule-sec
 Half-Life = 0.574 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 6.884 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
 Half-Life = 1.007 Days (at 7E11 mol/cm3)
 Half-Life = 24.179 Hrs
 Fraction sorbed to airborne particulates (phi): 1.32E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.895
 Log Koc: 0.278 

 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 (expkow database)

 Volatilization from Water:
 Henry LC: 3.88E-007 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1401 hours (58.38 days)
 Half-Life from Model Lake : 1.536E+004 hours (640.1 days)

 Removal In Wastewater Treatment:
 Total removal: 1.90 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.79 percent
 Total to Air: 0.02 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.46 8.77 1000 
 Water 40 208 1000 
 Soil 58.5 416 1000 
 Sediment 0.0744 1.87e+003 0 
 Persistence Time: 250 hr


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