ChemSpider 2D Image | 4-(4-Benzyl-1-piperazinyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide | C19H25N5O2S

4-(4-Benzyl-1-piperazinyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide

  • Molecular FormulaC19H25N5O2S
  • Average mass387.499 Da
  • Monoisotopic mass387.172882 Da
  • ChemSpider ID577689

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

1-Piperazinebutanamide, N-(5-ethyl-1,3,4-thiadiazol-2-yl)-γ-oxo-4-(phenylmethyl)- [ACD/Index Name]
4-(4-Benzyl-1-piperazinyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamid [German] [ACD/IUPAC Name]
4-(4-Benzyl-1-piperazinyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide [ACD/IUPAC Name]
4-(4-Benzyl-1-pipérazinyl)-N-(5-éthyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide [French] [ACD/IUPAC Name]
4-(4-benzylpiperazin-1-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide
4-(4-benzylpiperazin-1-yl)-N-[(2Z)-5-ethyl-1,3,4-thiadiazol-2(3H)-ylidene]-4-oxobutanamide
713088-15-4 [RN]
AC1LDATP
AGN-PC-0JULK9
CHEMBL1373889
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000082807 [DBID]
SMR000044905 [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: 1.626
    Molar Refractivity: 106.5±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.57
    ACD/LogD (pH 5.5): 1.13
    ACD/BCF (pH 5.5): 3.31
    ACD/KOC (pH 5.5): 60.59
    ACD/LogD (pH 7.4): 1.58
    ACD/BCF (pH 7.4): 9.35
    ACD/KOC (pH 7.4): 171.21
    Polar Surface Area: 107 Å2
    Polarizability: 42.2±0.5 10-24cm3
    Surface Tension: 65.0±3.0 dyne/cm
    Molar Volume: 300.9±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) =  0.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  614.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.13E-014  (Modified Grain method)
    Subcooled liquid VP: 3.13E-011 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):  830.3
       log Kow used: 0.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17483 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.44E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.378E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.75  (KowWin est)
  Log Kaw used:  -17.413  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.163
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9609
   Biowin2 (Non-Linear Model)     :   0.9544
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9268  (months      )
   Biowin4 (Primary Survey Model) :   3.3479  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1644
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2703
 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):  4.17E-009 Pa (3.13E-011 mm Hg)
  Log Koa (Koawin est  ): 18.163
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  719 
       Octanol/air (Koa) model:  3.57E+005 
   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 = 132.5848 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.968 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    :  4191
      Log Koc:  3.622 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.75 (estimated)

 Volatilization from Water:
    Henry LC:  9.44E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.221E+016  hours   (5.087E+014 days)
    Half-Life from Model Lake : 1.332E+017  hours   (5.55E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       5.44e-008       1.94         1000       
   Water     45.7            1.44e+003    1000       
   Soil      54.2            2.88e+003    1000       
   Sediment  0.0939          1.3e+004     0          
     Persistence Time: 1.24e+003 hr

    Click to predict properties on the Chemicalize site


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