ChemSpider 2D Image | SC-236 | C16H11ClF3N3O2S

SC-236

  • Molecular FormulaC16H11ClF3N3O2S
  • Average mass401.791 Da
  • Monoisotopic mass401.021271 Da
  • ChemSpider ID8041499

More details:






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

170569-86-5 [RN]
4-[5-(4-chlorophenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]-benzenesulfonamide
4-[5-(4-Chlorophenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzenesulfonamide [ACD/IUPAC Name]
4-[5-(4-Chlorophényl)-3-(trifluorométhyl)-1H-pyrazol-1-yl]benzènesulfonamide [French] [ACD/IUPAC Name]
4-[5-(4-Chlorphenyl)-3-(trifluormethyl)-1H-pyrazol-1-yl]benzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 4-[5-(4-chlorophenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]- [ACD/Index Name]
MFCD00941297 [MDL number]
SC-236
SC-58236
[170569-86-5]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 2108
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 2108
      no pictogram Axon Medchem 2108
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 2108
      Sold for research purposes under agreement from Pfizer Inc. Tocris Bioscience 3919
      Warning Axon Medchem 2108
    • Bio Activity:

      Cyclooxygenase Tocris Bioscience 3919
      Enzymes Tocris Bioscience 3919
      Oxygenases/Oxidases Tocris Bioscience 3919
      Selective COX-2 inhibitor (IC50 values are 0.005 and 17.8 ?M for COX-2 and COX-1 respectively). Displays anti-inflammatory properties and potent antimetastatic activity against both experimental metas tases and spontaneous metastases arising following primary tumor excision. Tocris Bioscience 3919
      Selective COX-2 inhibitor (IC50 values are 0.005 and 17.8 ?M for COX-2 and COX-1 respectively). Displays anti-inflammatory properties and potent antimetastatic activity against both experimental metastases and spontaneous metastases arising following primary tumor excision. Tocris Bioscience 3919
      Selective COX-2 inhibitor (IC50 values are 0.005 and 17.8 muM for COX-2 and COX-1 respectively). Displays anti-inflammatory properties and potent antimetastatic activity against both experimental metastases and spontaneous metastases arising following primary tumor excision. Tocris Bioscience 3919
      Selective cyclooxygenase-2 (COX-2) inhibitor Tocris Bioscience 3919

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

Density: 1.5±0.1 g/cm3
Boiling Point: 543.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.2±3.0 kJ/mol
Flash Point: 282.4±32.9 °C
Index of Refraction: 1.625
Molar Refractivity: 92.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.32
ACD/LogD (pH 5.5): 3.42
ACD/BCF (pH 5.5): 234.09
ACD/KOC (pH 5.5): 1728.26
ACD/LogD (pH 7.4): 3.42
ACD/BCF (pH 7.4): 232.85
ACD/KOC (pH 7.4): 1719.09
Polar Surface Area: 86 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 50.4±7.0 dyne/cm
Molar Volume: 260.5±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) =  3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-010  (Modified Grain method)
    Subcooled liquid VP: 1.81E-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):  2.661
       log Kow used: 3.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.24862 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.20E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.318E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (KowWin est)
  Log Kaw used:  -10.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.242
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1466
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5917  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8283  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3509
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4251
 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):  2.41E-006 Pa (1.81E-008 mm Hg)
  Log Koa (Koawin est  ): 14.242
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24 
       Octanol/air (Koa) model:  42.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.6863 E-12 cm3/molecule-sec
      Half-Life =     1.231 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.776 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (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 = 2.050 (BCF = 112.2)
       log Kow used: 3.57 (estimated)

 Volatilization from Water:
    Henry LC:  5.2E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.257E+009  hours   (9.404E+007 days)
    Half-Life from Model Lake : 2.462E+010  hours   (1.026E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              14.72  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.53  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       6.53e-005       29.5         1000       
   Water     4.66            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.616           3.89e+004    0          
     Persistence Time: 7.68e+003 hr




                    

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