ChemSpider 2D Image | Aspirin | C9H8O4

Aspirin

  • Molecular FormulaC9H8O4
  • Average mass180.157 Da
  • Monoisotopic mass180.042252 Da
  • ChemSpider ID2157

More details:



Featured data source



Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-(Acetyloxy)benzoic acid
200-064-1 [EINECS]
2-Acetoxybenzenecarboxylic acid
2-Acetoxybenzoesäure [German] [ACD/IUPAC Name]
2-Acetoxybenzoic acid [ACD/IUPAC Name]
2-Acetyloxybenzoic acid
2-Carboxyphenyl acetate
50-78-2 [RN]
A.S.A.
Acesan [Trade name]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

S 211 [DBID]
A2093_SIGMA [DBID]
A3160_SIGMA [DBID]
A5376_SIGMA [DBID]
A6810_SIGMA [DBID]
AC 5230 [DBID]
AI3-02956 [DBID]
AIDS006788 [DBID]
AIDS-006788 [DBID]
BRN 0779271 [DBID]
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  • Experimental Physico-chemical Properties
  • 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 VO0700000
      white crystalline powder or tablets Oxford University Chemical Safety Data (No longer updated) More details
    • 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 Oxford University Chemical Safety Data (No longer updated) More details
    • 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7940 mg kg-1 , ORL-MAM LD50 1750 mg kg-1 , ORL-MAN LD50 (estimated) 400 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      22-36/37/38 Alfa Aesar A12488
      26-36/37 Alfa Aesar A12488
      26-36/37-60 Alfa Aesar A12488
      H301 H315 H319 H335 LKT Labs [A0819]
      H302-H315-H319-H335 Alfa Aesar A12488
      Harmful/Irritant SynQuest 2623-1-68
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A12488
      R25; R36/37/38; LKT Labs [A0819]
      Safety glasses. Oxford University Chemical Safety Data (No longer updated) More details
      T, Xi LKT Labs [A0819]
      Warning Alfa Aesar A12488
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A12488
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash Breathing: Respiratory support Swallow: Medical attention immediately NIOSH VO0700000
    • Exposure Routes:

      inhalation, ingestion, skin and/or eye contact NIOSH VO0700000
    • Symptoms:

      Irritation eyes, skin, upper respiratory system; increased blood clotting time; nausea, vomiting; liver, kidney injury NIOSH VO0700000
    • Target Organs:

      Eyes, skin, respiratory system, blood, liver, kidneys NIOSH VO0700000
      NF-??B antagonist TargetMol T0005
    • Incompatibility:

      Solutions of alkali hydroxides or carbonates, strong oxidizers, moisture [Note: Slowly hydrolyzes in moist air to salicyclic & acetic acids.] NIOSH VO0700000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: No recommendation Change: Daily Provide: Eyewash, Quick drench NIOSH VO0700000
    • Exposure Limits:

      NIOSH REL : TWA 5 mg/m 3 OSHA PEL ?: none NIOSH VO0700000
    • 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
      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 HY-14654
      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 HY-14654
      COX MedChem Express HY-14654
      Cyclooxygenase inhibitor; NSAID Tocris Bioscience 4092
      Immunology/Inflammation MedChem Express HY-14654
      Immunology/Inflammation TargetMol T0005
      Immunology/Inflammation; MedChem Express HY-14654
      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 4092
      NF-??B TargetMol T0005
  • Gas Chromatography
    • Retention Index (Kovats):

      1530 (estimated with error: 89) NIST Spectra mainlib_250572, replib_290983, replib_379478, replib_189933, replib_287701
      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 nist ri
      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 nist ri
      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 nist ri
    • 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 nist ri

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

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
ACD/LogP: 1.19
ACD/LogD (pH 5.5): -0.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.39
ACD/LogD (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 US Environmental Protection Agency’s EPISuite™

                        
 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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