ChemSpider 2D Image | Mefenamic acid | C15H15NO2

Mefenamic acid

  • Molecular FormulaC15H15NO2
  • Average mass241.285 Da
  • Monoisotopic mass241.110275 Da
  • ChemSpider ID3904

More details:



Featured data source



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

1494
2-[(2,3-Dimethylphenyl)amino]benzoesäure [German] [ACD/IUPAC Name]
2-[(2,3-Dimethylphenyl)amino]benzoic acid [ACD/IUPAC Name]
2-[(2,3-Dimethylphenyl)amino]benzolcarbonsäure [German]
200-513-1 [EINECS]
61-68-7 [RN]
Acide 2-[(2,3-diméthylphényl)amino]benzoïque [French] [ACD/IUPAC Name]
acide méfénamique [French] [INN]
ácido mefenámico [Spanish] [INN]
Acidum mefenamicum [Latin] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

367589PJ2C [DBID]
. [DBID]
A1077/0050549 [DBID]
AGN 1255 [DBID]
AGN-1255 [DBID]
AIDS159978 [DBID]
AIDS-159978 [DBID]
BRN 2216243 [DBID]
C.I. 473 [DBID]
C02168 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      OFF-WHITE POWDER NIH Clinical Collection [SMR000058188]
    • Safety:

      22 LKT Labs [M1622]
      GHS07 Biosynth W-105113
      H302 Biosynth W-105113
      H302 LKT Labs [M1622]
      IRRITANT Matrix Scientific 076071
      M01AG01 Wikidata Q284321
      None LKT Labs [M1622]
      Warning Biosynth W-105113
      Xn Abblis Chemicals AB1009470
      Xn LKT Labs [M1622]
    • Target Organs:

      COX inhibitor TargetMol T0890
    • Chemical Class:

      An aminobenzoic acid that is anthranilic acid in which one of the hydrogens attached to the nitrogen is replaced by a 2,3-dimethylphenyl group. Although classed as a non-steroidal anti-inflammatory dr ug, its anti-inflammatory properties are considered to be minor. It is used to relieve mild to moderate pain, including headaches, dental pain, osteoarthritis and rheumatoid arthritis. ChEBI CHEBI:6717
    • Compound Source:

      synthetic Microsource [01501103]
    • Bio Activity:

      COX MedChem Express HY-B0574
      Immunology/Inflammation MedChem Express HY-B0574
      Immunology/Inflammation; MedChem Express HY-B0574
      Mefenamic acid is a non-steroidal anti-inflammatory agent, which is an inhibitor of cyclooxygenase. MedChem Express
      Mefenamic acid is a non-steroidal anti-inflammatory agent, which is an inhibitor of cyclooxygenase.; Target: COX; Mefenamic acid is a non-steroidal anti-inflammatory drug used to treat pain, including menstrual pain. MedChem Express HY-B0574
      Mefenamic acid is a non-steroidal anti-inflammatory agent, which is an inhibitor of cyclooxygenase.;Target: COXMefenamic acid is a non-steroidal anti-inflammatory drug used to treat pain, including menstrual pain. It is typically prescribed for oral administration. Mefenamic acid ingestion, usually in excess and over prolonged period is known to produce interstitial nephritis, or less commonly papillary necrosis, with acute renal failure [1]. Mefenamic acid is typically prescribed for oral administration. Mefenamic acid decreases inflammation and uterine contractions by a still-unknown mechanism. However it is thought to be related to the inhibition of prostaglandin synthesis. There is also evidence that supports the use of mefenamic acid for perimenstrual migraine headache prophylaxis, with treatment starting 2 days prior to the onset of flow or 1 day prior to the expected onset of the headache and continuing for the duration of menstruation [2, 3]. MedChem Express HY-B0574
      Neuroscience TargetMol T0890
      Prostaglandin G/H synthase1/2 TargetMol T0890
  • Gas Chromatography

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

Density: 1.2±0.1 g/cm3
Boiling Point: 398.8±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.5±3.0 kJ/mol
Flash Point: 195.0±24.6 °C
Index of Refraction: 1.639
Molar Refractivity: 72.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.33
ACD/LogD (pH 5.5): 3.49
ACD/BCF (pH 5.5): 115.45
ACD/KOC (pH 5.5): 388.89
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 4.09
ACD/KOC (pH 7.4): 13.76
Polar Surface Area: 49 Å2
Polarizability: 28.6±0.5 10-24cm3
Surface Tension: 51.8±3.0 dyne/cm
Molar Volume: 200.6±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) =  5.28
    Log Kow (Exper. database match) =  5.12
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.83E-008  (Modified Grain method)
    MP  (exp database):  230-231 deg C
    Subcooled liquid VP: 9.31E-006 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.121
       log Kow used: 5.12 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  20 mg/L (30 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.6862 mg/L
    Wat Sol (Exper. database match) =  20.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.57E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.651E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.12  (exp database)
  Log Kaw used:  -8.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.099
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6851
   Biowin2 (Non-Linear Model)     :   0.7776
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4692  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2619  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3540
   Biowin6 (MITI Non-Linear Model):   0.1460
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5877
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00124 Pa (9.31E-006 mm Hg)
  Log Koa (Koawin est  ): 14.099
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00242 
       Octanol/air (Koa) model:  30.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0803 
       Mackay model           :  0.162 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.7920 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.121 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  461.2
      Log Koc:  2.664 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.12 (expkow database)

 Volatilization from Water:
    Henry LC:  2.57E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.539E+007  hours   (1.474E+006 days)
    Half-Life from Model Lake :  3.86E+008  hours   (1.609E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              81.16  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.46  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       0.000274        1.28         1000       
   Water     7.55            900          1000       
   Soil      70.1            1.8e+003     1000       
   Sediment  22.3            8.1e+003     0          
     Persistence Time: 2.33e+003 hr




                    

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