Aspirin C9H8O4 structure

C9H8O4 structure
Molecular Formula C9H8O4
Average mass 180.157 Da
Density 1.3±0.1 g/cm3
Boiling Point 321.4±25.0 °C at 760 mmHg
Flash Point 131.2±16.7 °C
Molar Refractivity 44.5±0.3 cm3
Polarizability 17.7±0.5 10-24cm3
Surface Tension 49.9±3.0 dyne/cm
Molar Volume 139.6±3.0 cm3
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      134 °C TCI A2262
      136-140 °C Alfa Aesar
      138-140 °C Oxford University Chemical Safety Data (No longer updated) A2262
      136-140 °C Alfa Aesar A2262
      122 °C MolMall
      136 °C LKT Labs
      [A0819]
      139 °C Jean-Claude Bradley Open Melting Point Dataset A2262
      138.5 °C Jean-Claude Bradley Open Melting Point Dataset A2262
      135 °C Jean-Claude Bradley Open Melting Point Dataset A2262, A2262, A2262, A2262, A2262, A2262, A2262, A2262
      138 °C Jean-Claude Bradley Open Melting Point Dataset A2262, A2262
      142 °C Jean-Claude Bradley Open Melting Point Dataset A2262, A2262, A2262
      133-140 °C Alfa Aesar A2262
      122 °C MolMall A2262
      134-136 °C LabNetwork A2262
      118 °C FooDB A2262
    • Experimental Boiling Point:

      284 F (140 °C)
      (Decomposes) NIOSH A2262
      140 °C (Decomposes) Oxford University Chemical Safety Data (No longer updated) A2262
    • Experimental Vapor Pressure:

      0 mmHg (Approximate) NIOSH A2262
    • Experimental Flash Point:

      250 °C Alfa Aesar
      250 °C Alfa Aesar
      250 °F (121.1111 °C)
      Alfa Aesar A2262
      250 °C LabNetwork A2262
    • Experimental Gravity:

      1.4 g/mL Alfa Aesar A2262
    • Experimental Solubility:

      10 mM in DMSO MedChem Express A2262
      DMSO 36 mg/mL (199 mM); Water <1 mg/mL (<1 mM) MedChem Express A2262
      Soluble in ethanol, DMSO or water (3.3 mg/ml). LKT Labs
      [A0819]
      Soluble to 10 mM in water and to 100 mM in DMSO Tocris Bioscience A2262
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Odorless, colorless to white, crystal-line powder. [aspirin] [Note: Develops the vinegar-like odor of acetic acid on contact with moisture.] NIOSH A2262
      white crystalline powder or tablets Oxford University Chemical Safety Data (No longer updated) A2262
    • Stability:

      Stable. Keep dry. Incompatible with strong oxidizing agents, strongbases, strong acids, various other compounds such as iodides, iron salts,quinine salts, etc. Oxford University Chemical Safety Data (No longer updated) A2262
    • Toxicity:

      ORL-RAT LD50 200 mg kg-1 , SKN-RBT LD50 > 7940 mg kg-1 , ORL-MAM LD50 1750 mg kg-1 , ORL-MAN LD50 (estimated) 400 mg kg-1 Oxford University Chemical Safety Data (No longer updated) A2262
    • Safety:

      22-36/37/38 Alfa Aesar A2262
      26-36/37 Alfa Aesar A2262
      26-36/37-60 Alfa Aesar A2262
      H301 H315 H319 H335 LKT Labs
      [A0819]
      H302-H315-H319-H335 Alfa Aesar A2262
      Harmful/Irritant SynQuest A2262
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A2262
      R25; R36/37/38; LKT Labs
      [A0819]
      Safety glasses. Oxford University Chemical Safety Data (No longer updated) A2262
      T, Xi LKT Labs
      [A0819]
      Warning Alfa Aesar A2262
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A2262
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash Breathing: Respiratory support Swallow: Medical attention immediately NIOSH A2262
    • Exposure Routes:

      inhalation, ingestion, skin and/or eye contact NIOSH A2262
    • Symptoms:

      Irritation eyes, skin, upper respiratory system; increased blood clotting time; nausea, vomiting; liver, kidney injury NIOSH A2262
    • Target Organs:

      Eyes, skin, respiratory system, blood, liver, kidneys NIOSH A2262
      NF-??B antagonist TargetMol A2262
    • Incompatibility:

      Solutions of alkali hydroxides or carbonates, strong oxidizers, moisture [Note: Slowly hydrolyzes in moist air to salicyclic & acetic acids.] NIOSH A2262
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: No recommendation Change: Daily Provide: Eyewash, Quick drench NIOSH A2262
    • Exposure Limits:

      NIOSH REL : TWA 5 mg/m 3 OSHA PEL ?: none NIOSH A2262
    • Bio Activity:

      Aspirin is a salicylate drug, often used as an analgesic to relieve minor aches and pains, as an anti-inflammatory compound that inhibits Cox-1. MedChem Express A2262
      Aspirin is a salicylate drug, often used as an analgesic to relieve minor aches and pains, as an anti-inflammatory compound that inhibits Cox-1.; Target: Cox-1; Aspirin (USAN), also known as acetylsalicylic acid , is a salicylate drug, often used as ananalgesic to relieve minor aches and pains, as an antipyretic to reduce fever, and as an anti-inflammatory medication. MedChem Express A2262
      Aspirin is a salicylate drug, often used as an analgesic to relieve minor aches and pains, as an anti-inflammatory compound that inhibits Cox-1.;Target: Cox-1Aspirin (USAN), also known as acetylsalicylic acid , is a salicylate drug, often used as ananalgesic to relieve minor aches and pains, as an antipyretic to reduce fever, and as an anti-inflammatory medication. The active ingredient of Aspirin was first discovered from the bark of the willow tree in 1763 by Edward Stone of Wadham College, Oxford University. Salicylic acid, the main metabolite of aspirin, is an integral part of human and animal metabolism. While in humans much of it is attributable to diet, a substantial part is synthesized endogenously.Aspirin is part of a group of medications called nonsteroidal anti-inflammatory drugs (NSAIDs), but differs from most other NSAIDs in the mechanism of action. Though it, and with similar structure called the salicylates, have similar effects (antipyretic, anti-inflammato MedChem Express A2262
      COX MedChem Express A2262
      Cyclooxygenase Tocris Bioscience A2262
      Cyclooxygenase inhibitor; NSAID Tocris Bioscience A2262
      Enzymes Tocris Bioscience A2262
      Immunology/Inflammation MedChem Express A2262
      Immunology/Inflammation TargetMol A2262
      Immunology/Inflammation; MedChem Express A2262
      Inhibitor of cyclooxygenase (COX)-1. Blocks the production of prostaglandins and thromboxanes. Exhibits antiplatelet and antithrombotic activities. Displays anticancer effects in some solid tumors. On
      e of the first described NSAID drugs. Tocris Bioscience A2262
      Inhibitor of cyclooxygenase (COX)-1. Blocks the production of prostaglandins and thromboxanes. Exhibits antiplatelet and antithrombotic activities. Displays anticancer effects in some solid tumors. One of the first described NSAID drugs. Tocris Bioscience A2262
      NF-??B TargetMol A2262
      Oxygenases/Oxidases Tocris Bioscience A2262
  • Gas Chromatography
    • Retention Index (Kovats):

      1530 (estimated with error: 89) NIST Spectra A2262, A2262, A2262, A2262, A2262
      1270 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Start T: 130 C; CAS no: 50782; Active phase: DB-1; Carrier gas: N2; Phase thickness: 1.5 um; Data type: Kovats RI; Authors: Japp, M.; Gill, R.; Osselton, M.D., Comparison of drug retention indices determined on packed, wide bore capillary and narrow bore capillary columns, J. Forensic Sci., 32(6), 1987, 1574-1586.) NIST Spectra A2262
      1340 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 6 ft; Column type: Packed; CAS no: 50782; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W; Data type: Kovats RI; Authors: McLinden, V.J.; Stenhouse, A.M., A chromatography system for drug identification, Forensic Sci. Int., 13, 1979, 71-79.) NIST Spectra A2262
      1315 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Packed; Start T: 150 C; CAS no: 50782; Active phase: OV-1; Data type: Kovats RI; Authors: Berninger, H.; Moller, M.R., Retentionsindices zur gaschromatographischen Identifizierung von Arzneimitteln, Arch. Toxicol., 37, 1977, 295-305.) NIST Spectra A2262
    • Retention Index (Normal Alkane):

      1309 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 50782; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Schutz, H.; Wollrab A., The significance of the retention index in toxicologic analysis II, Pharmazie in unzerer Zeit, 17(4), 1988, 97-101., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 50782; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra A2262

Predicted data is generated using the A2262

Density: 1.3±0.1 g/cm3
Boiling Point: 321.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 59.5±3.0 kJ/mol
Flash Point: 131.2±16.7 °C
Index of Refraction: 1.551
Molar Refractivity: 44.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
A2262: 1.19
A2262 (pH 5.5): -0.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.39
A2262 (pH 7.4): -1.69
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 64 Å2
Polarizability: 17.7±0.5 10-24cm3
Surface Tension: 49.9±3.0 dyne/cm
Molar Volume: 139.6±3.0 cm3

Predicted data is generated using the A2262

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 1.13
 Log Kow (Exper. database match) = 1.19
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 315.88 (Adapted Stein & Brown method)
 Melting Pt (deg C): 93.06 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 6.56E-005 (Modified Grain method)
 MP (exp database): 135 deg C
 VP (exp database): 2.52E-05 mm Hg at 25 deg C
 Subcooled liquid VP: 0.000309 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): 5295
 log Kow used: 1.19 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 4600 mg/L (25 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 11196 mg/L
 Wat Sol (Exper. database match) = 4600.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.30E-009 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 1.30E-09 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.937E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.19 (exp database)
 Log Kaw used: -7.275 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 8.465
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0128
 Biowin2 (Non-Linear Model) : 0.9990
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0291 (weeks )
 Biowin4 (Primary Survey Model) : 3.8245 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.9301
 Biowin6 (MITI Non-Linear Model): 0.9379
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8122
 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): 0.0412 Pa (0.000309 mm Hg)
 Log Koa (Koawin est ): 8.465
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.28E-005 
 Octanol/air (Koa) model: 7.16E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00262 
 Mackay model : 0.00579 
 Octanol/air (Koa) model: 0.0057 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.3068 E-12 cm3/molecule-sec
 Half-Life = 8.185 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 98.222 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00421 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 10
 Log Koc: 1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.306E+000 L/mol-sec
 Kb Half-Life at pH 8: 6.143 days 
 Kb Half-Life at pH 7: 61.430 days 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: 1.19 (expkow database)

 Volatilization from Water:
 Henry LC: 1.3E-009 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 6.045E+005 hours (2.519E+004 days)
 Half-Life from Model Lake : 6.595E+006 hours (2.748E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 1.91 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.82 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 0.0285 196 1000 
 Water 32.8 360 1000 
 Soil 67.1 720 1000 
 Sediment 0.0689 3.24e+003 0 
 Persistence Time: 621 hr




 

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