ChemSpider 2D Image | 4-[Benzyl(ethyl)sulfamoyl]-N-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide | C25H24N4O5S

4-[Benzyl(ethyl)sulfamoyl]-N-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide

  • Molecular FormulaC25H24N4O5S
  • Average mass492.547 Da
  • Monoisotopic mass492.146729 Da
  • ChemSpider ID1615233

More details:

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

4-[Benzyl(ethyl)sulfamoyl]-N-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamid [German] [ACD/IUPAC Name]
4-[Benzyl(ethyl)sulfamoyl]-N-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide [ACD/IUPAC Name]
4-[Benzyl(éthyl)sulfamoyl]-N-[5-(3-méthoxyphényl)-1,3,4-oxadiazol-2-yl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-[[ethyl(phenylmethyl)amino]sulfonyl]-N-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]- [ACD/Index Name]
4-(N-benzyl-N-ethylsulfamoyl)-N-(5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl)benzamide
533870-06-3 [RN]

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

ZINC02723486 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.623
    Molar Refractivity: 130.3±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.31
    ACD/LogD (pH 5.5): 4.29
    ACD/BCF (pH 5.5): 1076.40
    ACD/KOC (pH 5.5): 5150.83
    ACD/LogD (pH 7.4): 4.29
    ACD/BCF (pH 7.4): 1070.10
    ACD/KOC (pH 7.4): 5120.68
    Polar Surface Area: 123 Å2
    Polarizability: 51.7±0.5 10-24cm3
    Surface Tension: 59.4±3.0 dyne/cm
    Molar Volume: 369.6±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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  729.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  319.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-017  (Modified Grain method)
    Subcooled liquid VP: 2.62E-014 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):  1.089
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.08733 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.380E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -17.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.673
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9832
   Biowin2 (Non-Linear Model)     :   0.9401
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0204  (months      )
   Biowin4 (Primary Survey Model) :   3.4245  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3300
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7167
 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):  3.49E-012 Pa (2.62E-014 mm Hg)
  Log Koa (Koawin est  ): 20.673
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.59E+005 
       Octanol/air (Koa) model:  1.16E+008 
   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 =  64.9520 E-12 cm3/molecule-sec
      Half-Life =     0.165 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.976 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    :  7.518E+004
      Log Koc:  4.876 

 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 = 1.884 (BCF = 76.5)
       log Kow used: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.092E+016  hours   (4.55E+014 days)
    Half-Life from Model Lake : 1.191E+017  hours   (4.963E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              10.22  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.06  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       5.09e-005       3.95         1000       
   Water     9.49            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.574           1.3e+004     0          
     Persistence Time: 2.8e+003 hr

    Click to predict properties on the Chemicalize site


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