ChemSpider 2D Image | 1-{[1-(4-Methylphenyl)-5-oxo-3-pyrrolidinyl]carbonyl}-N-[5-(2-methyl-2-propanyl)-1,3,4-thiadiazol-2-yl]-4-piperidinecarboxamide | C24H31N5O3S

1-{[1-(4-Methylphenyl)-5-oxo-3-pyrrolidinyl]carbonyl}-N-[5-(2-methyl-2-propanyl)-1,3,4-thiadiazol-2-yl]-4-piperidinecarboxamide

  • Molecular FormulaC24H31N5O3S
  • Average mass469.600 Da
  • Monoisotopic mass469.214752 Da
  • ChemSpider ID4997965

More details:






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

1-{[1-(4-Methylphenyl)-5-oxo-3-pyrrolidinyl]carbonyl}-N-[5-(2-methyl-2-propanyl)-1,3,4-thiadiazol-2-yl]-4-piperidincarboxamid [German] [ACD/IUPAC Name]
1-{[1-(4-Methylphenyl)-5-oxo-3-pyrrolidinyl]carbonyl}-N-[5-(2-methyl-2-propanyl)-1,3,4-thiadiazol-2-yl]-4-piperidinecarboxamide [ACD/IUPAC Name]
1-{[1-(4-Méthylphényl)-5-oxo-3-pyrrolidinyl]carbonyl}-N-[5-(2-méthyl-2-propanyl)-1,3,4-thiadiazol-2-yl]-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
4-Piperidinecarboxamide, N-[5-(1,1-dimethylethyl)-1,3,4-thiadiazol-2-yl]-1-[[1-(4-methylphenyl)-5-oxo-3-pyrrolidinyl]carbonyl]- [ACD/Index Name]
1-(5-Oxo-1-p-tolyl-pyrrolidine-3-carbonyl)-piperidine-4-carboxylic acid (5-tert-butyl-[1,3,4]thiadiazol-2-yl)-amide
887673-80-5 [RN]
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-{[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]carbonyl}piperidine-4-carboxamide

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

ASN 13781548 [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: 1.619
    Molar Refractivity: 127.3±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.49
    ACD/LogD (pH 5.5): 2.73
    ACD/BCF (pH 5.5): 70.18
    ACD/KOC (pH 5.5): 729.62
    ACD/LogD (pH 7.4): 2.73
    ACD/BCF (pH 7.4): 70.10
    ACD/KOC (pH 7.4): 728.72
    Polar Surface Area: 124 Å2
    Polarizability: 50.5±0.5 10-24cm3
    Surface Tension: 62.7±3.0 dyne/cm
    Molar Volume: 362.8±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) =  2.08
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  719.36  (Adapted Stein & Brown method)
        Melting Pt (deg C):  315.06  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.77E-017  (Modified Grain method)
        Subcooled liquid VP: 5.05E-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):  18.9
           log Kow used: 2.08 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  93.262 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.12E-021  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  9.056E-019 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.08  (KowWin est)
      Log Kaw used:  -18.602  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  20.682
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0252
       Biowin2 (Non-Linear Model)     :   0.9633
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.7118  (recalcitrant)
       Biowin4 (Primary Survey Model) :   3.5645  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0186
       Biowin6 (MITI Non-Linear Model):   0.0026
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.8352
     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):  6.73E-012 Pa (5.05E-014 mm Hg)
      Log Koa (Koawin est  ): 20.682
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  4.46E+005 
           Octanol/air (Koa) model:  1.18E+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 =  67.9147 E-12 cm3/molecule-sec
          Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.890 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    :  1.542E+005
          Log Koc:  5.188 
    
     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 = 0.898 (BCF = 7.911)
           log Kow used: 2.08 (estimated)
    
     Volatilization from Water:
        Henry LC:  6.12E-021 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.073E+017  hours   (8.638E+015 days)
        Half-Life from Model Lake : 2.262E+018  hours   (9.423E+016 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.33  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.23  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       1.14e-006       3.78         1000       
       Water     21.2            4.32e+003    1000       
       Soil      78.7            8.64e+003    1000       
       Sediment  0.0954          3.89e+004    0          
         Persistence Time: 3.23e+003 hr
    
    
    
    
                        

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