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

C07589 [DBID]
CCRIS 8679 [DBID]
CHEBI:3520 [DBID]
D00567 [DBID]
DivK1c_000893 [DBID]
EPA Pesticide Chemical Code 079011 [DBID]
HSDB 7038 [DBID]
KBio1_000893 [DBID]
KBio2_000912 [DBID]
KBio2_002351 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

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

      5 Axon Medchem 1919
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1919
      IRRITANT Matrix Scientific 047884
      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
    • Drug Status:

      approved BIONET-Key Organics KS-1041
    • 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




                    

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