ChemSpider 2D Image | SC560 | C17H12ClF3N2O

SC560

  • Molecular FormulaC17H12ClF3N2O
  • Average mass352.738 Da
  • Monoisotopic mass352.059021 Da
  • ChemSpider ID3512137

More details:

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

188817-13-2 [RN]
1H-Pyrazole, 5-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluoromethyl)- [ACD/Index Name]
5-(4-Chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazole [ACD/IUPAC Name]
5-(4-Chlorophényl)-1-(4-méthoxyphényl)-3-(trifluorométhyl)-1H-pyrazole [French] [ACD/IUPAC Name]
5-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole
5-(4-Chlorophenyl)-1-(4-methoxyphenyl)-3-trifluoromethyl pyrazole
5-(4-Chlorphenyl)-1-(4-methoxyphenyl)-3-(trifluormethyl)-1H-pyrazol [German] [ACD/IUPAC Name]
MFCD02179214
SC560
[188817-13-2] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

SC-560 [DBID]
CCRIS 4693 [DBID]
EU-0101086 [DBID]
Lopac-S-2064 [DBID]
NCGC00015933-01 [DBID]
S2064_SIGMA [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • 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-methoxyphenyl, trifluoromethyl and 4-chlorophenyl groups, respectively. Unli ke many members of the diaryl heterocycle class of cyclooxygenase (COX) inhibitors, SC-560 is selective for COX-1. ChEBI CHEBI:76274
      A member of the class of pyrazoles that is 1H-pyrazole which is substituted at positions 1, 3 and 5 by 4-methoxyphenyl, trifluoromethyl and 4-chlorophenyl groups, respectively. Unlike many members of the diaryl heterocycle class of cyclooxygenase (COX) inhibitors, SC-560 is selective for COX-1. ChEBI CHEBI:76274

    • Bio Activity:

      Cyclooxygenase Tocris Bioscience 1550
      Cyclooxygenase-1 (COX-1) inhibitor Tocris Bioscience 1550
      Enzymes Tocris Bioscience 1550
      Highly selective cyclooxygenase-1 (COX-1) inhibitor (IC50 values are 0.009 and 6.3 ?M for COX-1 and COX-2 respectively). Inhibits COX-1-derived platelet thromboxane B2, gastric PGE2 and dermal PDE2 pr oduction. Significantly reduces ovarian surface epithelial tumor growth in vivo. Orally active. Tocris Bioscience 1550
      Highly selective cyclooxygenase-1 (COX-1) inhibitor (IC50 values are 0.009 and 6.3 ?M for COX-1 and COX-2 respectively). Inhibits COX-1-derived platelet thromboxane B2, gastric PGE2 and dermal PDE2 production. Significantly reduces ovarian surface epithelial tumor growth in vivo. Orally active. Tocris Bioscience 1550
      Highly selective cyclooxygenase-1 (COX-1) inhibitor (IC50 values are 0.009 and 6.3 muM for COX-1 and COX-2 respectively). Inhibits COX-1-derived platelet thromboxane B2, gastric PGE2 and dermal PDE2 production. Significantly reduces ovarian surface epithelial tumor growth in vivo. Orally active. Tocris Bioscience 1550
      Oxygenases/Oxidases Tocris Bioscience 1550

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

Density: 1.3±0.1 g/cm3
Boiling Point: 440.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.1±3.0 kJ/mol
Flash Point: 220.3±28.7 °C
Index of Refraction: 1.564
Molar Refractivity: 86.2±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.13
ACD/LogD (pH 5.5): 5.20
ACD/BCF (pH 5.5): 5311.52
ACD/KOC (pH 5.5): 16147.44
ACD/LogD (pH 7.4): 5.20
ACD/BCF (pH 7.4): 5311.52
ACD/KOC (pH 7.4): 16147.44
Polar Surface Area: 27 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 37.5±7.0 dyne/cm
Molar Volume: 265.2±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) =  5.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-007  (Modified Grain method)
    Subcooled liquid VP: 3.05E-006 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):  0.1865
       log Kow used: 5.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.028212 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.93E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.638E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.27  (KowWin est)
  Log Kaw used:  -7.794  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.064
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0087
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6420  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9762  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0094
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3266
 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):  0.000407 Pa (3.05E-006 mm Hg)
  Log Koa (Koawin est  ): 13.064
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00738 
       Octanol/air (Koa) model:  2.84 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.21 
       Mackay model           :  0.371 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.1541 E-12 cm3/molecule-sec
      Half-Life =     0.443 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.314 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.291 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.165E+005
      Log Koc:  5.066 

 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 = 3.362 (BCF = 2300)
       log Kow used: 5.28 (estimated)

 Volatilization from Water:
    Henry LC:  3.93E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.798E+006  hours   (1.166E+005 days)
    Half-Life from Model Lake : 3.052E+007  hours   (1.272E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              84.60  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.87  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       0.00069         10.6         1000       
   Water     2.42            4.32e+003    1000       
   Soil      76.5            8.64e+003    1000       
   Sediment  21              3.89e+004    0          
     Persistence Time: 1.02e+004 hr

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