ChemSpider 2D Image | 4-Fluoro-N-isopropyl-N-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}benzenesulfonamide | C19H20FN3O4S

4-Fluoro-N-isopropyl-N-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}benzenesulfonamide

  • Molecular FormulaC19H20FN3O4S
  • Average mass405.443 Da
  • Monoisotopic mass405.115845 Da
  • ChemSpider ID2263198

More details:

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

4-Fluor-N-isopropyl-N-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}benzolsulfonamid [German] [ACD/IUPAC Name]
4-Fluoro-N-isopropyl-N-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}benzenesulfonamide [ACD/IUPAC Name]
4-Fluoro-N-isopropyl-N-{[3-(4-méthoxyphényl)-1,2,4-oxadiazol-5-yl]méthyl}benzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, 4-fluoro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(1-methylethyl)- [ACD/Index Name]
4-fluoro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzenesulfonamide
4-fluoro-N-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-N-(propan-2-yl)benzenesulfonamide
4-Fluoro-N-isopropyl-N-[3-(4-methoxy-phenyl)-[1,2,4]oxadiazol-5-ylmethyl]-benzenesulfonamide
727364-38-7 [RN]

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

ZINC04866976 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 548.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.8±3.0 kJ/mol
    Flash Point: 285.3±32.9 °C
    Index of Refraction: 1.567
    Molar Refractivity: 101.9±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.24
    ACD/LogD (pH 5.5): 3.84
    ACD/BCF (pH 5.5): 485.09
    ACD/KOC (pH 5.5): 2911.49
    ACD/LogD (pH 7.4): 3.84
    ACD/BCF (pH 7.4): 485.09
    ACD/KOC (pH 7.4): 2911.49
    Polar Surface Area: 94 Å2
    Polarizability: 40.4±0.5 10-24cm3
    Surface Tension: 49.3±3.0 dyne/cm
    Molar Volume: 311.8±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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-010  (Modified Grain method)
    Subcooled liquid VP: 1.25E-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):  3.279
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6653 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.69E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.725E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -9.563  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.003
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1236
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8381  (months      )
   Biowin4 (Primary Survey Model) :   3.3534  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3208
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1612
 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):  1.67E-006 Pa (1.25E-008 mm Hg)
  Log Koa (Koawin est  ): 13.003
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.8 
       Octanol/air (Koa) model:  2.47 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.7770 E-12 cm3/molecule-sec
      Half-Life =     0.224 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.686 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.757E+004
      Log Koc:  4.942 

 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 = 1.948 (BCF = 88.64)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  6.69E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.762E+008  hours   (7.343E+006 days)
    Half-Life from Model Lake : 1.922E+009  hours   (8.01E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              11.74  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.56  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       0.00326         5.37         1000       
   Water     9.43            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.698           1.3e+004     0          
     Persistence Time: 2.77e+003 hr

    Click to predict properties on the Chemicalize site


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