ChemSpider 2D Image | 4-Acetamido-N-{5-[1-(2-ethylphenyl)-5-oxo-3-pyrrolidinyl]-1,3,4-thiadiazol-2-yl}benzamide | C23H23N5O3S

4-Acetamido-N-{5-[1-(2-ethylphenyl)-5-oxo-3-pyrrolidinyl]-1,3,4-thiadiazol-2-yl}benzamide

  • Molecular FormulaC23H23N5O3S
  • Average mass449.525 Da
  • Monoisotopic mass449.152161 Da
  • ChemSpider ID17534306

More details:

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

4-Acetamido-N-{5-[1-(2-ethylphenyl)-5-oxo-3-pyrrolidinyl]-1,3,4-thiadiazol-2-yl}benzamid [German] [ACD/IUPAC Name]
4-Acetamido-N-{5-[1-(2-ethylphenyl)-5-oxo-3-pyrrolidinyl]-1,3,4-thiadiazol-2-yl}benzamide [ACD/IUPAC Name]
4-Acétamido-N-{5-[1-(2-éthylphényl)-5-oxo-3-pyrrolidinyl]-1,3,4-thiadiazol-2-yl}benzamide [French] [ACD/IUPAC Name]
4-Acetamido-N-{5-[1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl}benzamide
Benzamide, 4-(acetylamino)-N-[5-[1-(2-ethylphenyl)-5-oxo-3-pyrrolidinyl]-1,3,4-thiadiazol-2-yl]- [ACD/Index Name]
4-(acetylamino)-N-{5-[1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl}benzamide
4-acetamido-N-[5-[1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide
4-Acetylamino-N-{5-[1-(2-ethyl-phenyl)-5-oxo-pyrrolidin-3-yl]-[1,3,4]thiadiazol-2-yl}-benzamide
924971-23-3 [RN]
MFCD09270398
More...

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.687
    Molar Refractivity: 124.0±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.85
    ACD/LogD (pH 5.5): 2.47
    ACD/BCF (pH 5.5): 44.08
    ACD/KOC (pH 5.5): 523.07
    ACD/LogD (pH 7.4): 2.46
    ACD/BCF (pH 7.4): 43.60
    ACD/KOC (pH 7.4): 517.32
    Polar Surface Area: 133 Å2
    Polarizability: 49.2±0.5 10-24cm3
    Surface Tension: 72.5±3.0 dyne/cm
    Molar Volume: 325.3±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) =  1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  770.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  338.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.73E-019  (Modified Grain method)
    Subcooled liquid VP: 2.11E-015 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):  32.97
       log Kow used: 1.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.35138 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.028E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (KowWin est)
  Log Kaw used:  -19.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.311
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2733
   Biowin2 (Non-Linear Model)     :   0.9971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8934  (months      )
   Biowin4 (Primary Survey Model) :   3.6784  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2048
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2333
 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):  2.81E-013 Pa (2.11E-015 mm Hg)
  Log Koa (Koawin est  ): 21.311
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E+007 
       Octanol/air (Koa) model:  5.02E+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 =  37.8712 E-12 cm3/molecule-sec
      Half-Life =     0.282 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.389 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    :  1.394E+004
      Log Koc:  4.144 

 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 = 0.795 (BCF = 6.237)
       log Kow used: 1.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.194E+018  hours   (4.973E+016 days)
    Half-Life from Model Lake : 1.302E+019  hours   (5.425E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.10  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       9.54e-006       6.78         1000       
   Water     24.5            1.44e+003    1000       
   Soil      75.4            2.88e+003    1000       
   Sediment  0.0902          1.3e+004     0          
     Persistence Time: 1.84e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement