ChemSpider 2D Image | deracoxib | C17H14F3N3O3S

deracoxib

  • Molecular FormulaC17H14F3N3O3S
  • Average mass397.372 Da
  • Monoisotopic mass397.070801 Da
  • ChemSpider ID2319853

More details:

Featured data source
The Merck Index Online

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

169590-41-4 [RN]
4-[3-(Difluormethyl)-5-(3-fluor-4-methoxyphenyl)-1H-pyrazol-1-yl]benzolsulfonamid [German] [ACD/IUPAC Name]
4-[3-(Difluoromethyl)-5-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-1-yl]benzenesulfonamide [ACD/IUPAC Name]
4-[3-(Difluorométhyl)-5-(3-fluoro-4-méthoxyphényl)-1H-pyrazol-1-yl]benzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, 4-[3-(difluoromethyl)-5-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-1-yl]- [ACD/Index Name]
deracoxib [INN] [USAN] [Wiki]
déracoxib [French] [INN]
deracoxibum [Latin] [INN]
VX29JB5XWV
[169590-41-4] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7789 [DBID]
SC 046 [DBID]
D03689 [DBID]
KBio3_002713 [DBID]
KBioGR_001694 [DBID]
SC 46 [DBID]
SC 59046 [DBID]
SPBio_000501 [DBID]
Spectrum2_000521 [DBID]
Spectrum3_001677 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      COX TargetMol T0484

    • Chemical Class:

      A member of the class of pyrazoles that is 1<element>H</element>-pyrazole which is substituted at positions 1, 3, and 5 by 4-sulfamoylphenyl, difluoromethyl and 3-fluoro-4-methoxyphenyl groups, respec tively. A selective cyclooxygenase 2 inhibitor, it is used in veterinary medicine for the control of pain and inflammation associated with osteoarthritis in dogs. ChEBI CHEBI:73032
      A member of the class of pyrazoles that is 1H-pyrazole which is substituted at positions 1, 3, and 5 by 4-sulfamoylphenyl, difluoromethyl and 3-fluoro-4-methoxyphenyl groups, respectively. A selective cyclooxygenase 2 inhibitor, it is used in veterinary medicine for the control of pain and inflammation associated with osteoarthritis in dogs. ChEBI CHEBI:73032

    • Bio Activity:

      COX MedChem Express HY-17509
      COX2 TargetMol T0484
      Deracoxib, a selective cyclooxygenase-2 inhibitor, is a non-narcotic, non-steroidal anti-inflammatory drug (NSAID). MedChem Express http://www.medchemexpress.com/Bambuterol-hydrochloride.html, HY-17509
      Immunology/Inflammation MedChem Express HY-17509
      Immunology/Inflammation; MedChem Express HY-17509
      Neuroscience TargetMol T0484

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

Density: 1.5±0.1 g/cm3
Boiling Point: 575.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.2±3.0 kJ/mol
Flash Point: 301.9±32.9 °C
Index of Refraction: 1.610
Molar Refractivity: 92.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.54
ACD/LogD (pH 5.5): 2.68
ACD/BCF (pH 5.5): 64.03
ACD/KOC (pH 5.5): 683.32
ACD/LogD (pH 7.4): 2.68
ACD/BCF (pH 7.4): 63.71
ACD/KOC (pH 7.4): 679.91
Polar Surface Area: 96 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 47.0±7.0 dyne/cm
Molar Volume: 267.5±7.0 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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-010  (Modified Grain method)
    Subcooled liquid VP: 1.29E-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):  19.12
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3721 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.035E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -12.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.601
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1197
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8560  (months      )
   Biowin4 (Primary Survey Model) :   3.3650  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1663
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2042
 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):  1.72E-006 Pa (1.29E-008 mm Hg)
  Log Koa (Koawin est  ): 14.601
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.74 
       Octanol/air (Koa) model:  97.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.2792 E-12 cm3/molecule-sec
      Half-Life =     0.197 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.365 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.396E+004
      Log Koc:  4.869 

 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 = 1.302 (BCF = 20.06)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.783E+010  hours   (1.993E+009 days)
    Half-Life from Model Lake : 5.218E+011  hours   (2.174E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.41  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.31  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       1.36e-005       4.73         1000       
   Water     13.6            1.44e+003    1000       
   Soil      86.3            2.88e+003    1000       
   Sediment  0.141           1.3e+004     0          
     Persistence Time: 2.45e+003 hr

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