ChemSpider 2D Image | 4'-HYDROXYCELECOXIB | C17H14F3N3O3S

4'-HYDROXYCELECOXIB

  • Molecular FormulaC17H14F3N3O3S
  • Average mass397.372 Da
  • Monoisotopic mass397.070801 Da
  • ChemSpider ID8084428

More details:






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

170571-00-3 [RN]
4-{5-[4-(Hydroxymethyl)phenyl]-3-(trifluormethyl)-1H-pyrazol-1-yl}benzolsulfonamid [German] [ACD/IUPAC Name]
4-{5-[4-(Hydroxymethyl)phenyl]-3-(trifluoromethyl)-1H-pyrazol-1-yl}benzenesulfonamide [ACD/IUPAC Name]
4-{5-[4-(Hydroxyméthyl)phényl]-3-(trifluorométhyl)-1H-pyrazol-1-yl}benzènesulfonamide [French] [ACD/IUPAC Name]
4'-HYDROXYCELECOXIB
Benzenesulfonamide, 4-[5-[4-(hydroxymethyl)phenyl]-3-(trifluoromethyl)-1H-pyrazol-1-yl]- [ACD/Index Name]
1276524-56-1 [RN]
4-[5-(4-Hydroxymethyl-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
4-[5-(4-methylolphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
4-[5-[4-(Hydroxymethyl)phenyl]-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzenesulfonamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1DIW8DT7Q3 [DBID]
UNII:1DIW8DT7Q3 [DBID]
UNII-1DIW8DT7Q3 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 584.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 91.9±3.0 kJ/mol
    Flash Point: 307.4±32.9 °C
    Index of Refraction: 1.620
    Molar Refractivity: 92.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.57
    ACD/LogD (pH 5.5): 2.00
    ACD/BCF (pH 5.5): 19.55
    ACD/KOC (pH 5.5): 292.29
    ACD/LogD (pH 7.4): 2.00
    ACD/BCF (pH 7.4): 19.45
    ACD/KOC (pH 7.4): 290.75
    Polar Surface Area: 107 Å2
    Polarizability: 36.8±0.5 10-24cm3
    Surface Tension: 51.7±7.0 dyne/cm
    Molar Volume: 264.6±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) =  2.01
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  543.50  (Adapted Stein & Brown method)
        Melting Pt (deg C):  232.92  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.95E-014  (Modified Grain method)
        Subcooled liquid VP: 8.57E-012 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):  61.13
           log Kow used: 2.01 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  21.092 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Benzyl Alcohols
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.83E-017  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.234E-016 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.01  (KowWin est)
      Log Kaw used:  -14.937  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.947
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.1967
       Biowin2 (Non-Linear Model)     :   0.0008
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9680  (months      )
       Biowin4 (Primary Survey Model) :   3.1295  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2385
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.1026
     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):  1.14E-009 Pa (8.57E-012 mm Hg)
      Log Koa (Koawin est  ): 16.947
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.63E+003 
           Octanol/air (Koa) model:  2.17E+004 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  17.7242 E-12 cm3/molecule-sec
          Half-Life =     0.603 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     7.242 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  8596
          Log Koc:  3.934 
    
     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 = 0.197 (BCF = 1.575)
           log Kow used: 2.01 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.83E-017 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.124E+013  hours   (1.718E+012 days)
        Half-Life from Model Lake : 4.499E+014  hours   (1.875E+013 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.25  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.16  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       3.24e-005       14.5         1000       
       Water     22.9            1.44e+003    1000       
       Soil      77              2.88e+003    1000       
       Sediment  0.0917          1.3e+004     0          
         Persistence Time: 1.9e+003 hr
    
    
    
    
                        

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