ChemSpider 2D Image | Flufenamic Acid | C14H10F3NO2

Flufenamic Acid

  • Molecular FormulaC14H10F3NO2
  • Average mass281.230 Da
  • Monoisotopic mass281.066376 Da
  • ChemSpider ID3254

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

1495
2-[[3-(Trifluoromethyl)phenyl]amino]benzoic acid
2-{[3-(Trifluormethyl)phenyl]amino}benzoesäure [German] [ACD/IUPAC Name]
2-{[3-(Trifluoromethyl)phenyl]amino}benzoic acid [ACD/IUPAC Name]
208-494-1 [EINECS]
530-78-9 [RN]
Achless [Trade name]
Acide 2-{[3-(trifluorométhyl)phényl]amino}benzoïque [French] [ACD/IUPAC Name]
acide flufénamique [French] [INN]
ácido flufenámico [Spanish] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

60GCX7Y6BH [DBID]
Bio1_000042 [DBID]
Bio1_000531 [DBID]
Bio1_001020 [DBID]
Bio2_000039 [DBID]
Bio2_000519 [DBID]
BRN 1996069 [DBID]
C.I. 440 [DBID]
C13038 [DBID]
CBDivE_012649 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      22 18/19 LKT Labs [F4483]
      22-36/37/38 Alfa Aesar B23583
      26-36/37 Alfa Aesar B23583
      6.1 Alfa Aesar B23583
      Danger Biosynth W-105772
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar B23583
      GHS06 Biosynth W-105772
      H301 H315 H319 LKT Labs [F4483]
      H301; H315; H319 Biosynth W-105772
      H302-H315-H319-H335 Alfa Aesar B23583
      IRRITANT Matrix Scientific 078852
      Irritant/Keep Cold SynQuest 4857-3-X9, 55453
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B23583
      P301+P310; P305+P351+P338 Biosynth W-105772
      R36/37/38 SynQuest 4857-3-X9, 55453
      S3,S15,S22,S24/25,S36/37/39,S45 SynQuest 4857-3-X9, 55453
      UN 2811 6.1/PG 3 LKT Labs [F4483]
      Warning Alfa Aesar B23583
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar B23583
      Xn LKT Labs [F4483]
    • Target Organs:

      COX inhibitor TargetMol T0858
    • Chemical Class:

      An aromatic amino acid consisting of anthranilic acid carrying an <element>N</element>-(trifluoromethyl)phenyl substituent. An analgesic and anti-inflammatory, it is used in rheumatic disorders. ChEBI CHEBI:42638
    • Drug Status:

      pre-clinical BIONET-Key Organics KS-1143
    • Compound Source:

      synthetic Microsource [01501015]
    • Bio Activity:

      Activates TRPC6; NSAID Tocris Bioscience 4522
      Ca2+-Activated Chloride Channels Tocris Bioscience 4522
      Calcium-activated chloride channel blocker; NSAID. Also activates TRPC6 Tocris Bioscience 4522
      Chloride Channels Tocris Bioscience 4522
      COX MedChem Express HY-B1221
      Flufenamic acid is a member of the NSAID drugs, is a COX inhibitor and prevents formation of prostaglandins, binds to and reduce the activity of prostaglandin F synthase and activate TRPC6. MedChem Express http://www.medchemexpress.com/Sisomicin-sulfate.html, HY-B1221
      Immunology/Inflammation MedChem Express HY-B1221
      Immunology/Inflammation; MedChem Express HY-B1221
      Ion Channels Tocris Bioscience 4522
      Neuroscience TargetMol T0858
      Nonsteroidal anti-inflammatory drug (NSAID). Inhibits calcium-activated chloride channels (CaCCs). Also increases currents through TRPC6 channels and inhibits currents through TRPC3 and TRPC7 channels . Tocris Bioscience 4522
      Nonsteroidal anti-inflammatory drug (NSAID). Inhibits calcium-activated chloride channels (CaCCs). Also increases currents through TRPC6 channels and inhibits currents through TRPC3 and TRPC7 channels. Tocris Bioscience 4522
      Prostaglandin G/H synthase TargetMol T0858
      Transient Receptor Potential Channels Tocris Bioscience 4522
      TRPC Tocris Bioscience 4522
  • Gas Chromatography
    • Retention Index (Kovats):

      1983 (estimated with error: 89) NIST Spectra mainlib_133515, replib_248680, replib_235248
      1990 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 6 ft; Column type: Packed; CAS no: 530789; 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
    • Retention Index (Normal Alkane):

      1950 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 530789; 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
    • Retention Index (Linear):

      1932 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.22 mm; Column length: 12 m; Column type: Capillary; Description: 120C=>8C/min=>270C=>25C/min=>300C; CAS no: 530789; Active phase: BP-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Stowell, A.; Wilson, L.W., A simple approach to the interlaboratory transfer of drug retention indices determined by temperature programmed capillary gas chromatography, J. Forensic Sci., 32(5), 1987, 1214-1220.) NIST Spectra nist ri

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

Density: 1.4±0.1 g/cm3
Boiling Point: 373.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.5±3.0 kJ/mol
Flash Point: 179.9±27.9 °C
Index of Refraction: 1.585
Molar Refractivity: 67.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.62
ACD/LogD (pH 5.5): 3.52
ACD/BCF (pH 5.5): 102.69
ACD/KOC (pH 5.5): 291.33
ACD/LogD (pH 7.4): 2.29
ACD/BCF (pH 7.4): 6.05
ACD/KOC (pH 7.4): 17.15
Polar Surface Area: 49 Å2
Polarizability: 26.8±0.5 10-24cm3
Surface Tension: 44.3±3.0 dyne/cm
Molar Volume: 201.5±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) =  5.15
    Log Kow (Exper. database match) =  5.25
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.28E-006  (Modified Grain method)
    MP  (exp database):  133.5 deg C
    Subcooled liquid VP: 2.8E-005 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):  0.5178
       log Kow used: 5.25 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  9.09 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16748 mg/L
    Wat Sol (Exper. database match) =  9.09
       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 :   1.84E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.629E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.25  (exp database)
  Log Kaw used:  -8.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.374
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0363
   Biowin2 (Non-Linear Model)     :   0.0022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0176  (months      )
   Biowin4 (Primary Survey Model) :   3.0670  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2126
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0604
 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):  0.00373 Pa (2.8E-005 mm Hg)
  Log Koa (Koawin est  ): 13.374
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000804 
       Octanol/air (Koa) model:  5.81 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0282 
       Mackay model           :  0.0604 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.9629 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.668 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0443 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1204
      Log Koc:  3.081 

 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: 5.25 (expkow database)

 Volatilization from Water:
    Henry LC:  1.84E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.336E+006  hours   (2.223E+005 days)
    Half-Life from Model Lake : 5.821E+007  hours   (2.426E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              84.19  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.47  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       0.000663        3.34         1000       
   Water     5.14            1.44e+003    1000       
   Soil      68.1            2.88e+003    1000       
   Sediment  26.7            1.3e+004     0          
     Persistence Time: 3.83e+003 hr




                    

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