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
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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      white crystalline powder or tablets Oxford University Chemical Safety Data (No longer updated) More details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 Oxford University Chemical Safety Data (No longer updated) More details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7940 mg kg-1 , ORL-MAM LD50 1750 mg kg-1 , ORL-MAN LD50 (estimated) 400 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details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 Oxford University Chemical Safety Data (No longer updated) More details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
    • 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
  • 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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