ChemSpider 2D Image | Tolfenamic acid | C14H12ClNO2

Tolfenamic acid

  • Molecular FormulaC14H12ClNO2
  • Average mass261.704 Da
  • Monoisotopic mass261.055664 Da
  • ChemSpider ID530683

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

13710-19-5 [RN]
2-((3-Chloro-2-methylphenyl)amino)benzoic acid
2-(3-chloro-2-methylanilino)benzoic acid
2-[(3-Chlor-2-methylphenyl)amino]benzoesäure [German] [ACD/IUPAC Name]
2-[(3-Chloro-2-methylphenyl)amino]benzoic acid [ACD/IUPAC Name]
237-264-3 [EINECS]
2926
3G943U18KM
Acide 2-[(3-chloro-2-méthylphényl)amino]benzoïque [French] [ACD/IUPAC Name]
acide tolfénamique [Spanish] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

GEA 6414 [DBID]
34073_RIEDEL [DBID]
BRN 0657821 [DBID]
KBio2_001743 [DBID]
KBio2_004311 [DBID]
KBio2_006879 [DBID]
KBio3_002723 [DBID]
KBioGR_000935 [DBID]
KBioSS_001743 [DBID]
MFCD00133865 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      22 LKT Labs [T5846]
      H301 LKT Labs [T5846]
      M01AG02 Wikidata Q59412
      UN 2811 6.1/PG 3 LKT Labs [T5846]
      Xn LKT Labs [T5846]
    • Chemical Class:

      An aminobenzoic acid that is anthranilic acid in which one of the hydrogens attached to the nitrogen is replaced by a 3-chloro-2-methylphenyl group. Tolfenamic acid is used specifically for relieving the pain of migraine. It also shows anticancer activity. ChEBI CHEBI:32243
    • Drug Status:

      INN, BAN, JAN Microsource [01501198]
    • Compound Source:

      synthetic Microsource [01501198]
    • Bio Activity:

      COX MedChem Express HY-B0335
      Immunology/Inflammation MedChem Express HY-B0335
      Immunology/Inflammation; MedChem Express HY-B0335
      Tolfenamic acid (TA) is one of the class of non-steroidal anti-inflammatory drugs (NSAIDs). MedChem Express
      Tolfenamic acid (TA) is one of the class of non-steroidal anti-inflammatory drugs (NSAIDs).; Target: COX-2; Tolfenamic acid is a NSAID. MedChem Express HY-B0335
  • Gas Chromatography

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

Density: 1.3±0.1 g/cm3
Boiling Point: 405.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.3±3.0 kJ/mol
Flash Point: 199.0±27.3 °C
Index of Refraction: 1.658
Molar Refractivity: 72.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.76
ACD/LogD (pH 5.5): 3.69
ACD/BCF (pH 5.5): 136.41
ACD/KOC (pH 5.5): 355.00
ACD/LogD (pH 7.4): 2.47
ACD/BCF (pH 7.4): 8.16
ACD/KOC (pH 7.4): 21.23
Polar Surface Area: 49 Å2
Polarizability: 28.7±0.5 10-24cm3
Surface Tension: 55.8±3.0 dyne/cm
Molar Volume: 196.2±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) =  5.38
    Log Kow (Exper. database match) =  5.17
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.38E-008  (Modified Grain method)
    MP  (exp database):  207-207.5 deg C
    Subcooled liquid VP: 6.26E-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):  0.7823
       log Kow used: 5.17 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.50722 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.249E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.17  (exp database)
  Log Kaw used:  -9.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.320
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4383
   Biowin2 (Non-Linear Model)     :   0.1638
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2923  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1357  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2580
   Biowin6 (MITI Non-Linear Model):   0.0531
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6182
 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):  0.000835 Pa (6.26E-006 mm Hg)
  Log Koa (Koawin est  ): 14.320
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00359 
       Octanol/air (Koa) model:  51.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.115 
       Mackay model           :  0.223 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 181.3015 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.708 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.169 (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: 5.17 (expkow database)

 Volatilization from Water:
    Henry LC:  1.73E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.475E+007  hours   (2.281E+006 days)
    Half-Life from Model Lake : 5.973E+008  hours   (2.489E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              82.41  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.70  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       0.000154        1.42         1000       
   Water     7.27            900          1000       
   Soil      68.8            1.8e+003     1000       
   Sediment  23.9            8.1e+003     0          
     Persistence Time: 2.38e+003 hr




                    

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