ChemSpider 2D Image | 4-Oxo-4-[4-(phenylsulfonyl)-1-piperazinyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide | C19H25N5O4S2

4-Oxo-4-[4-(phenylsulfonyl)-1-piperazinyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide

  • Molecular FormulaC19H25N5O4S2
  • Average mass451.563 Da
  • Monoisotopic mass451.134796 Da
  • ChemSpider ID3515875

More details:

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

1-Piperazinebutanamide, γ-oxo-4-(phenylsulfonyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)- [ACD/Index Name]
1-piperazinebutanamide, γ-oxo-4-(phenylsulfonyl)-N-[(2Z)-5-propyl-1,3,4-thiadiazol-2(3H)-ylidene]-
4-Oxo-4-[4-(phenylsulfonyl)-1-piperazinyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamid [German] [ACD/IUPAC Name]
4-Oxo-4-[4-(phenylsulfonyl)-1-piperazinyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide [ACD/IUPAC Name]
4-Oxo-4-[4-(phénylsulfonyl)-1-pipérazinyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide [French] [ACD/IUPAC Name]
4-(4-Benzenesulfonyl-piperazin-1-yl)-4-oxo-N-(5-propyl-3H-[1,3,4]thiadiazol-2-ylidene)-butyramide
4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide
4-oxo-4-[4-(phenylsulfonyl)piperazin-1-yl]-N-[(2Z)-5-propyl-1,3,4-thiadiazol-2(3H)-ylidene]butanamide
714923-54-3 [RN]

    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: 1.620
    Molar Refractivity: 114.6±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.85
    ACD/LogD (pH 5.5): 1.72
    ACD/BCF (pH 5.5): 11.84
    ACD/KOC (pH 5.5): 204.16
    ACD/LogD (pH 7.4): 1.71
    ACD/BCF (pH 7.4): 11.82
    ACD/KOC (pH 7.4): 203.84
    Polar Surface Area: 149 Å2
    Polarizability: 45.4±0.5 10-24cm3
    Surface Tension: 67.1±3.0 dyne/cm
    Molar Volume: 326.3±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) =  0.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  696.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56E-016  (Modified Grain method)
    Subcooled liquid VP: 2.08E-013 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):  497.6
       log Kow used: 0.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1284.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.65E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.863E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.55  (KowWin est)
  Log Kaw used:  -17.451  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.001
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1356
   Biowin2 (Non-Linear Model)     :   0.9873
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0400  (months      )
   Biowin4 (Primary Survey Model) :   3.5435  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1650
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1621
 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):  2.77E-011 Pa (2.08E-013 mm Hg)
  Log Koa (Koawin est  ): 18.001
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E+005 
       Octanol/air (Koa) model:  2.46E+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 =  54.8341 E-12 cm3/molecule-sec
      Half-Life =     0.195 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.341 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    :  3288
      Log Koc:  3.517 

 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: 0.55 (estimated)

 Volatilization from Water:
    Henry LC:  8.65E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.438E+016  hours   (5.993E+014 days)
    Half-Life from Model Lake : 1.569E+017  hours   (6.538E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       9.69e-006       4.68         1000       
   Water     47              1.44e+003    1000       
   Soil      52.9            2.88e+003    1000       
   Sediment  0.0947          1.3e+004     0          
     Persistence Time: 1.21e+003 hr

    Click to predict properties on the Chemicalize site


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