PLANNED MAINTENANCE

There will be scheduled maintenance work beginning on Wednesday 26th February 2020 from 11:00 AM through to 12.00 PM (GMT).

During this time, you may not be able to log into ChemSpider. We apologise for any inconvenience this might cause and thank you for your patience.


ChemSpider 2D Image | Celecoxib | C17H14F3N3O2S

Celecoxib

  • Molecular FormulaC17H14F3N3O2S
  • Average mass381.372 Da
  • Monoisotopic mass381.075867 Da
  • ChemSpider ID2562

More details:



Featured data source



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

169590-42-5 [RN]
4-[5-(4-Methylphenyl)-3-(trifluormethyl)-1H-pyrazol-1-yl]benzolsulfonamid [German] [ACD/IUPAC Name]
4-[5-(4-Methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzenesulfonamide [ACD/IUPAC Name]
4-[5-(4-Méthylphényl)-3-(trifluorométhyl)-1H-pyrazol-1-yl]benzènesulfonamide [French] [ACD/IUPAC Name]
4-5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-ylbenzenesulfonamide
Benzenesulfonamide, 4-(5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)-
Benzenesulfonamide, 4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]- [ACD/Index Name]
benzenesulfonamide, 4-5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl-
Celebra
More...

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

7767 [DBID]
CJ-016377 [DBID]
CP-598107 [DBID]
JCX84Q7J1L [DBID]
PF-00345549 [DBID]
PHA-00846533 [DBID]
SC-58635 [DBID]
YM-177 [DBID]
C07589 [DBID]
CCRIS 8679 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      YELLOW CRISTALLINE POWDER NIH Clinical Collection [SMR000550473]
    • Toxicity:

      Organic Compound; Organofluoride; Amide; Drug; Food Toxin; Metabolite; Synthetic Compound Toxin, Toxin-Target Database T3D4771
    • Safety:

      5 Axon Medchem 1919
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1919
      IRRITANT Matrix Scientific 047884
      L01XX33 Wikidata Q408801
      M01AH01 Wikidata Q408801
      no pictogram Axon Medchem 1919
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1919
      Sold for research purposes under agreement from Pfizer Inc. Tocris Bioscience 3786
      Warning Axon Medchem 1919
    • Target Organs:

      COX inhibitor TargetMol T0466
    • 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, trifluoromethyl and <ital>p</ital>-tolyl groups, respective ly. A cyclooxygenase-2 inhibitor, it is used in the treatment of arthritis. ChEBI CHEBI:41423
    • Compound Source:

      synthetic; SC-58635 Microsource [01503678]
    • Bio Activity:

      Celecoxib is a selective COX-2 inhibitor with IC50 of 40 nM.; IC50 value: 40 nM [1]; Target: COX2; Celecoxib(Celebra; Celebrex; SC 58635) is a highly selective COX-2 inhibitor and primarily inhibits this isoform of cyclooxygenase (and thus causes inhibition of prostaglandin production). MedChem Express HY-14398
      Celecoxib is a selective COX-2 inhibitor with IC50 of 40 nM.;IC50 value: 40 nM [1];Target: COX2Celecoxib(Celebra; Celebrex; SC 58635) is a highly selective COX-2 inhibitor and primarily inhibits this isoform of cyclooxygenase (and thus causes inhibition of prostaglandin production). Celecoxib(Celebra; Celebrex; SC 58635) is a nonsteroidal antiinflammatory drug (NSAID) that is used to treat arthritis, pain, menstrual cramps, and colonic polyps. MedChem Express HY-14398
      COX MedChem Express HY-14398
      Cyclooxygenase Tocris Bioscience 3786
      Enzymes Tocris Bioscience 3786
      Immunology/Inflammation MedChem Express HY-14398
      Immunology/Inflammation; MedChem Express HY-14398
      Neuroscience TargetMol T0466
      Oxygenases/Oxidases Tocris Bioscience 3786
      PDPK;COX2 TargetMol T0466
      Selective cyclooxygenase-2 (COX-2) inhibitor Tocris Bioscience 3786
      Selective cyclooxygenase-2 (COX-2) inhibitor (IC50 values are 15 and 0.04 ?M for COX-1 and COX-2 respectively). Anti-inflammatory with shorter plasma half-life in vivo than SC 58121 (Cat. No. 2895). D isplays chemopreventive activity in in vivo tumor models. Tocris Bioscience 3786
      Selective cyclooxygenase-2 (COX-2) inhibitor (IC50 values are 15 and 0.04 ?M for COX-1 and COX-2 respectively). Anti-inflammatory with shorter plasma half-life in vivo than SC 58121 (Cat. No. 2895). Displays chemopreventive activity in in vivo tumor models. Tocris Bioscience 3786
      Selective cyclooxygenase-2 (COX-2) inhibitor (IC50 values are 15 and 0.04 muM for COX-1 and COX-2 respectively). Anti-inflammatory with shorter plasma half-life in vivo than SC 58121 (Cat. No. 2895). Displays chemopreventive activity in in vivo tumor models. Tocris Bioscience 3786
  • Gas Chromatography

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

Density: 1.4±0.1 g/cm3
Boiling Point: 529.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.4±3.0 kJ/mol
Flash Point: 273.7±32.9 °C
Index of Refraction: 1.606
Molar Refractivity: 91.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.21
ACD/LogD (pH 5.5): 3.24
ACD/BCF (pH 5.5): 169.53
ACD/KOC (pH 5.5): 1371.79
ACD/LogD (pH 7.4): 3.23
ACD/BCF (pH 7.4): 168.65
ACD/KOC (pH 7.4): 1364.73
Polar Surface Area: 86 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 46.7±7.0 dyne/cm
Molar Volume: 266.4±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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-009  (Modified Grain method)
    MP  (exp database):  158 deg C
    Subcooled liquid VP: 2.74E-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):  4.305
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.34628 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.75E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.387E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -10.499  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.969
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1002
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7686  (months      )
   Biowin4 (Primary Survey Model) :   2.9546  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2549
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3946
 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):  3.65E-006 Pa (2.74E-008 mm Hg)
  Log Koa (Koawin est  ): 13.969
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.821 
       Octanol/air (Koa) model:  22.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.967 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.4768 E-12 cm3/molecule-sec
      Half-Life =     0.739 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.866 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.471E+005
      Log Koc:  5.168 

 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 = 1.975 (BCF = 94.44)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  7.75E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.475E+009  hours   (6.147E+007 days)
    Half-Life from Model Lake : 1.609E+010  hours   (6.706E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              12.37  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.19  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       4.32e-005       17.7         1000       
   Water     9.26            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.739           1.3e+004     0          
     Persistence Time: 2.82e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement