ChemSpider 2D Image | N-{[3-(2-Chlorophenyl)-1,2-oxazol-5-yl]methyl}-4-methoxybenzenesulfonamide | C17H15ClN2O4S

N-{[3-(2-Chlorophenyl)-1,2-oxazol-5-yl]methyl}-4-methoxybenzenesulfonamide

  • Molecular FormulaC17H15ClN2O4S
  • Average mass378.830 Da
  • Monoisotopic mass378.044098 Da
  • ChemSpider ID1222116

More details:

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

Benzenesulfonamide, N-[[3-(2-chlorophenyl)-5-isoxazolyl]methyl]-4-methoxy- [ACD/Index Name]
N-{[3-(2-Chlorophenyl)-1,2-oxazol-5-yl]methyl}-4-methoxybenzenesulfonamide [ACD/IUPAC Name]
N-{[3-(2-Chlorophényl)-1,2-oxazol-5-yl]méthyl}-4-méthoxybenzènesulfonamide [French] [ACD/IUPAC Name]
N-{[3-(2-Chlorphenyl)-1,2-oxazol-5-yl]methyl}-4-methoxybenzolsulfonamid [German] [ACD/IUPAC Name]
343372-69-0 [RN]
MFCD01315713 [MDL number]
N-((3-(2-CHLOROPHENYL)-5-ISOXAZOLYL)METHYL)-4-METHOXYBENZENESULFONAMIDE
N-{[3-(2-chlorophenyl)-1,2-oxazol-5-yl]methyl}-4-methoxybenzene-1-sulfonamide
N-{[3-(2-chlorophenyl)-5-isoxazolyl]methyl}-4-methoxybenzenesulfonamide

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

Bionet1_002902 [DBID]
ZINC01393796 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 564.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.8±3.0 kJ/mol
    Flash Point: 295.2±32.9 °C
    Index of Refraction: 1.597
    Molar Refractivity: 94.7±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.21
    ACD/LogD (pH 5.5): 3.63
    ACD/BCF (pH 5.5): 337.77
    ACD/KOC (pH 5.5): 2246.86
    ACD/LogD (pH 7.4): 3.63
    ACD/BCF (pH 7.4): 335.33
    ACD/KOC (pH 7.4): 2230.64
    Polar Surface Area: 90 Å2
    Polarizability: 37.6±0.5 10-24cm3
    Surface Tension: 51.3±3.0 dyne/cm
    Molar Volume: 278.0±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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-010  (Modified Grain method)
    Subcooled liquid VP: 1.36E-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):  6.867
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7607 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.65E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.565E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -9.965  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.215
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5167
   Biowin2 (Non-Linear Model)     :   0.1055
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0973  (months      )
   Biowin4 (Primary Survey Model) :   3.2130  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1948
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3340
 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):  1.81E-006 Pa (1.36E-008 mm Hg)
  Log Koa (Koawin est  ): 13.215
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65 
       Octanol/air (Koa) model:  4.03 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.0451 E-12 cm3/molecule-sec
      Half-Life =     0.243 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.914 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.151E+005
      Log Koc:  5.333 

 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 = 1.806 (BCF = 64.03)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  2.65E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   4.3E+008  hours   (1.792E+007 days)
    Half-Life from Model Lake : 4.691E+009  hours   (1.955E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               8.47  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.33  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       0.00122         5.83         1000       
   Water     9.81            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.451           1.3e+004     0          
     Persistence Time: 2.75e+003 hr

    Click to predict properties on the Chemicalize site


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