ChemSpider 2D Image | 3-(Isobutyrylamino)-N-{5-[1-(2-methylphenyl)-5-oxo-3-pyrrolidinyl]-1,3,4-thiadiazol-2-yl}benzamide | C24H25N5O3S

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

  • Molecular FormulaC24H25N5O3S
  • Average mass463.552 Da
  • Monoisotopic mass463.167816 Da
  • ChemSpider ID17535840

More details:

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

3-(Isobutyrylamino)-N-{5-[1-(2-methylphenyl)-5-oxo-3-pyrrolidinyl]-1,3,4-thiadiazol-2-yl}benzamid [German] [ACD/IUPAC Name]
3-(Isobutyrylamino)-N-{5-[1-(2-methylphenyl)-5-oxo-3-pyrrolidinyl]-1,3,4-thiadiazol-2-yl}benzamide [ACD/IUPAC Name]
3-(Isobutyrylamino)-N-{5-[1-(2-méthylphényl)-5-oxo-3-pyrrolidinyl]-1,3,4-thiadiazol-2-yl}benzamide [French] [ACD/IUPAC Name]
3-(Isobutyrylamino)-N-{5-[1-(2-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl}benzamide
Benzamide, 3-[(2-methyl-1-oxopropyl)amino]-N-[5-[1-(2-methylphenyl)-5-oxo-3-pyrrolidinyl]-1,3,4-thiadiazol-2-yl]- [ACD/Index Name]
2-methyl-N-[3-(N-{5-[1-(2-methylphenyl)-5-oxopyrrolidin-3-yl](1,3,4-thiadiazol-2-yl)}carbamoyl)phenyl]propanamide
3-Isobutyrylamino-N-[5-(5-oxo-1-o-tolyl-pyrrolidin-3-yl)-[1,3,4]thiadiazol-2-yl]-benzamide
931370-22-8 [RN]
MFCD09271537
N-[5-[1-(2-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(2-methylpropanoylamino)benzamide
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    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: 1.674
    Molar Refractivity: 128.5±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.11
    ACD/LogD (pH 5.5): 2.86
    ACD/BCF (pH 5.5): 87.58
    ACD/KOC (pH 5.5): 854.92
    ACD/LogD (pH 7.4): 2.85
    ACD/BCF (pH 7.4): 85.45
    ACD/KOC (pH 7.4): 834.17
    Polar Surface Area: 133 Å2
    Polarizability: 50.9±0.5 10-24cm3
    Surface Tension: 69.3±3.0 dyne/cm
    Molar Volume: 342.2±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) =  2.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  774.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  341.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.02E-019  (Modified Grain method)
    Subcooled liquid VP: 1.58E-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):  11.82
       log Kow used: 2.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17634 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.074E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (KowWin est)
  Log Kaw used:  -19.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.609
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2666
   Biowin2 (Non-Linear Model)     :   0.9965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8624  (months      )
   Biowin4 (Primary Survey Model) :   3.6582  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2000
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6491
 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):  2.11E-013 Pa (1.58E-015 mm Hg)
  Log Koa (Koawin est  ): 21.609
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E+007 
       Octanol/air (Koa) model:  9.98E+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 =  33.3282 E-12 cm3/molecule-sec
      Half-Life =     0.321 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.851 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    :  2.201E+004
      Log Koc:  4.343 

 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 = 1.117 (BCF = 13.08)
       log Kow used: 2.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.135E+017  hours   (3.806E+016 days)
    Half-Life from Model Lake : 9.965E+018  hours   (4.152E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.76  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.66  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       1.41e-005       7.7          1000       
   Water     16.5            1.44e+003    1000       
   Soil      83.4            2.88e+003    1000       
   Sediment  0.11            1.3e+004     0          
     Persistence Time: 2.24e+003 hr

    Click to predict properties on the Chemicalize site


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