ChemSpider 2D Image | Talniflumate | C21H13F3N2O4

Talniflumate

  • Molecular FormulaC21H13F3N2O4
  • Average mass414.334 Da
  • Monoisotopic mass414.082733 Da
  • ChemSpider ID43868

More details:

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

2-[[3-(Trifluoromethyl)phenyl]amino]-3-pyridinecarboxylic Acid 1,3-Dihydro-3-oxo-1-isobenzofuranyl Ester
2-{[3-(Trifluorométhyl)phényl]amino}nicotinate de 3-oxo-1,3-dihydro-2-benzofuran-1-yle [French] [ACD/IUPAC Name]
3-Oxo-1,3-dihydro-2-benzofuran-1-yl 2-{[3-(trifluoromethyl)phenyl]amino}nicotinate [ACD/IUPAC Name]
3-oxo-1,3-dihydro-2-benzofuran-1-yl 2-{[3-(trifluoromethyl)phenyl]amino}pyridine-3-carboxylate
3-Oxo-1,3-dihydro-2-benzofuran-1-yl-2-{[3-(trifluormethyl)phenyl]amino}nicotinat [German] [ACD/IUPAC Name]
3-Pyridinecarboxylic acid, 2-[[3-(trifluoromethyl)phenyl]amino]-, 1,3-dihydro-3-oxo-1-isobenzofuranyl ester [ACD/Index Name]
66898-62-2 [RN]
JFK78S0U9S
Phthalidyl 2-(a,a,a-Trifluoro-m-toluidino)nicotinate
Talniflumate [USAN]
More...

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

4601 [DBID]
BRN 0503261 [DBID]
D02701 [DBID]
MSI-1995 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Ca2+-Activated Chloride Channels Tocris Bioscience 2510
      CaCC blocker and Cl-/HCO3- exchange inhibitor Tocris Bioscience 2510
      Calcium-activated chloride channel (CaCC) (hCLCA1/mCLCA3) blocker; reduces mucin synthesis and release in cell culture and animal models. Possesses anti-inflammatory actions via inhibition of cyclooxy genases and inhibits Cl-/HCO3- exchanger activity. Increases survival in a cystic fibrosis mouse model of distal intestinal obstructive syndrome. Tocris Bioscience 2510
      Calcium-activated chloride channel (CaCC) (hCLCA1/mCLCA3) blocker; reduces mucin synthesis and release in cell culture and animal models. Possesses anti-inflammatory actions via inhibition of cyclooxygenases and inhibits Cl-/HCO3- exchanger activity. Increases survival in a cystic fibrosis mouse model of distal intestinal obstructive syndrome. Tocris Bioscience 2510
      Chloride Channels Tocris Bioscience 2510
      Ion Channels Tocris Bioscience 2510

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

Density: 1.5±0.1 g/cm3
Boiling Point: 534.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.1±3.0 kJ/mol
Flash Point: 277.1±30.1 °C
Index of Refraction: 1.625
Molar Refractivity: 98.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.59
ACD/LogD (pH 5.5): 5.21
ACD/BCF (pH 5.5): 5399.73
ACD/KOC (pH 5.5): 16331.23
ACD/LogD (pH 7.4): 5.22
ACD/BCF (pH 7.4): 5408.59
ACD/KOC (pH 7.4): 16358.04
Polar Surface Area: 78 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 60.3±5.0 dyne/cm
Molar Volume: 277.5±5.0 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) =  5.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.15E-011  (Modified Grain method)
    Subcooled liquid VP: 1.01E-008 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):  0.03695
       log Kow used: 5.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0017 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.203E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.66  (KowWin est)
  Log Kaw used:  -12.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.925
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0101
   Biowin2 (Non-Linear Model)     :   0.0193
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7019  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3063  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1085
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5264
 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):  1.35E-006 Pa (1.01E-008 mm Hg)
  Log Koa (Koawin est  ): 17.925
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23 
       Octanol/air (Koa) model:  2.07E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.9246 E-12 cm3/molecule-sec
      Half-Life =     0.195 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.337 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.009E+004
      Log Koc:  4.846 

 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 = 3.654 (BCF = 4512)
       log Kow used: 5.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.961E+010  hours   (3.734E+009 days)
    Half-Life from Model Lake : 9.775E+011  hours   (4.073E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              89.99  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.24  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       2e-006          4.67         1000       
   Water     1.68            4.32e+003    1000       
   Soil      67.1            8.64e+003    1000       
   Sediment  31.2            3.89e+004    0          
     Persistence Time: 1.17e+004 hr

Click to predict properties on the Chemicalize site


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