ChemSpider 2D Image | Flunixin | C14H11F3N2O2

Flunixin

  • Molecular FormulaC14H11F3N2O2
  • Average mass296.245 Da
  • Monoisotopic mass296.077271 Da
  • ChemSpider ID34911

More details:

Featured data source
The Merck Index Online

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

Flunixin [BAN] [INN] [USAN] [Wiki]
2-((2-Methyl-3-(trifluoromethyl)phenyl)amino)nicotinic acid
2-[2-methyl-3-(trifluoromethyl)phenylamino]nicotinic acid
2-{[2-Methyl-3-(trifluormethyl)phenyl]amino}nicotinsäure [German] [ACD/IUPAC Name]
2-{[2-Methyl-3-(trifluoromethyl)phenyl]amino}nicotinic acid [ACD/IUPAC Name]
2-{[2-methyl-3-(trifluoromethyl)phenyl]amino}pyridine-3-carboxylic acid
255-836-0 [EINECS]
38677-85-9 [RN]
3-pyridinecarboxylic acid, 2-[[2-methyl-3-(trifluoromethyl)phenyl]amino]- [ACD/Index Name]
Acide 2-{[2-méthyl-3-(trifluorométhyl)phényl]amino}nicotinique [French] [ACD/IUPAC Name]
More...

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

3533 [DBID]
356IB1O400 [DBID]
Sch 14714 [DBID]
UNII:356IB1O400 [DBID]
UNII-356IB1O400 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Appearance:

      white solid in the pure form, but OU Chemical Safety Data (No longer updated) More details

    • Stability:

      Stable. Incompatible with strong bases, strong oxidizing agents. OU Chemical Safety Data (No longer updated) More details

    • Safety:

      Safety glasses, adequate ventilation. OU Chemical Safety Data (No longer updated) More details

    • Chemical Class:

      A pyridinemonocarboxylic acid that is nicotinic acid substituted at position 2 by a 2-methyl-3-(trifluoromethyl)phenylamino group. A relatively potent non-narcotic, nonsteroidal analgesic with anti-in flammatory, anti-endotoxic and anti-pyretic properties; used in veterinary medicine (usually as the meglumine salt) for treatment of horses, cattle and pigs. ChEBI CHEBI:76138

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 378.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.1±3.0 kJ/mol
Flash Point: 182.8±27.9 °C
Index of Refraction: 1.582
Molar Refractivity: 70.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.40
ACD/LogD (pH 5.5): 2.74
ACD/BCF (pH 5.5): 19.55
ACD/KOC (pH 5.5): 63.79
ACD/LogD (pH 7.4): 1.95
ACD/BCF (pH 7.4): 3.18
ACD/KOC (pH 7.4): 10.38
Polar Surface Area: 62 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 46.7±3.0 dyne/cm
Molar Volume: 211.0±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) =  4.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.07E-007  (Modified Grain method)
    Subcooled liquid VP: 1.09E-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):  0.8478
       log Kow used: 4.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.3388 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 :   2.65E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.871E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.90  (KowWin est)
  Log Kaw used:  -10.965  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.865
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0707
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6954  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9580  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1595
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5206
 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):  0.00145 Pa (1.09E-005 mm Hg)
  Log Koa (Koawin est  ): 15.865
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00206 
       Octanol/air (Koa) model:  1.8E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0694 
       Mackay model           :  0.142 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.1401 E-12 cm3/molecule-sec
      Half-Life =     0.280 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.365 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.106 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2032
      Log Koc:  3.308 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.90 (estimated)

 Volatilization from Water:
    Henry LC:  2.65E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.803E+009  hours   (1.584E+008 days)
    Half-Life from Model Lake : 4.148E+010  hours   (1.729E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              74.28  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.63  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       4.28e-007       6.73         1000       
   Water     3.06            4.32e+003    1000       
   Soil      85              8.64e+003    1000       
   Sediment  11.9            3.89e+004    0          
     Persistence Time: 9.24e+003 hr

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