ChemSpider 2D Image | 4-[5-(Difluoromethyl)-3-phenyl-1,2-oxazol-4-yl]benzenesulfonamide | C16H12F2N2O3S

4-[5-(Difluoromethyl)-3-phenyl-1,2-oxazol-4-yl]benzenesulfonamide

  • Molecular FormulaC16H12F2N2O3S
  • Average mass350.340 Da
  • Monoisotopic mass350.053680 Da
  • ChemSpider ID8466979

More details:

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

4-[5-(Difluormethyl)-3-phenyl-1,2-oxazol-4-yl]benzolsulfonamid [German] [ACD/IUPAC Name]
4-[5-(Difluoromethyl)-3-phenyl-1,2-oxazol-4-yl]benzenesulfonamide [ACD/IUPAC Name]
4-[5-(Difluorométhyl)-3-phényl-1,2-oxazol-4-yl]benzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, 4-[5-(difluoromethyl)-3-phenyl-4-isoxazolyl]- [ACD/Index Name]
181696-33-3 [RN]
4-(5-(Difluoromethyl)-3-phenylisoxazol-4-yl)benzenesulfonamide
4-[(5-Difluoromethyl-3-phenyl)-4-isoxazolyl]benzenesulfonamide
COX-2 Inhibitor II

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

Density: 1.4±0.1 g/cm3
Boiling Point: 527.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.2±3.0 kJ/mol
Flash Point: 272.7±32.9 °C
Index of Refraction: 1.576
Molar Refractivity: 83.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.62
ACD/LogD (pH 5.5): 2.50
ACD/BCF (pH 5.5): 46.67
ACD/KOC (pH 5.5): 544.87
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 46.45
ACD/KOC (pH 7.4): 542.28
Polar Surface Area: 95 Å2
Polarizability: 33.2±0.5 10-24cm3
Surface Tension: 47.1±3.0 dyne/cm
Molar Volume: 252.9±3.0 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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.45E-010  (Modified Grain method)
    Subcooled liquid VP: 5.48E-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):  47.45
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2142 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.79E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.266E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -8.444  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.924
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7088
   Biowin2 (Non-Linear Model)     :   0.4583
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4470  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3472  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2312
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2285
 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):  7.31E-006 Pa (5.48E-008 mm Hg)
  Log Koa (Koawin est  ): 10.924
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.411 
       Octanol/air (Koa) model:  0.0206 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.937 
       Mackay model           :  0.97 
       Octanol/air (Koa) model:  0.622 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.2287 E-12 cm3/molecule-sec
      Half-Life =     0.809 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.703 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.954 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.919E+005
      Log Koc:  5.772 

 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 = 1.206 (BCF = 16.06)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  8.79E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.247E+007  hours   (5.195E+005 days)
    Half-Life from Model Lake :  1.36E+008  hours   (5.667E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  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       0.0161          19.4         1000       
   Water     16.4            900          1000       
   Soil      83.5            1.8e+003     1000       
   Sediment  0.129           8.1e+003     0          
     Persistence Time: 1.62e+003 hr

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