ChemSpider 2D Image | 4-Oxo-4-(4-phenyl-1-piperazinyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide | C19H25N5O2S

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

  • Molecular FormulaC19H25N5O2S
  • Average mass387.499 Da
  • Monoisotopic mass387.172882 Da
  • ChemSpider ID1169027

More details:

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

1-Piperazinebutanamide, γ-oxo-4-phenyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)- [ACD/Index Name]
1-piperazinebutanamide, γ-oxo-4-phenyl-N-[(2Z)-5-propyl-1,3,4-thiadiazol-2(3H)-ylidene]-
4-Oxo-4-(4-phenyl-1-piperazinyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamid [German] [ACD/IUPAC Name]
4-Oxo-4-(4-phenyl-1-piperazinyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide [ACD/IUPAC Name]
4-Oxo-4-(4-phényl-1-pipérazinyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide [French] [ACD/IUPAC Name]
4-oxo-4-(4-phenylpiperazin-1-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide
4-oxo-4-(4-phenylpiperazin-1-yl)-N-[(2Z)-5-propyl-1,3,4-thiadiazol-2(3H)-ylidene]butanamide
714947-74-7 [RN]

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

ZINC05163120 [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: 1.620
    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: 1.87
    ACD/LogD (pH 5.5): 2.03
    ACD/BCF (pH 5.5): 20.52
    ACD/KOC (pH 5.5): 302.16
    ACD/LogD (pH 7.4): 2.03
    ACD/BCF (pH 7.4): 20.60
    ACD/KOC (pH 7.4): 303.31
    Polar Surface Area: 107 Å2
    Polarizability: 42.2±0.5 10-24cm3
    Surface Tension: 63.0±3.0 dyne/cm
    Molar Volume: 303.2±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) =  1.67

 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):  137.3
       log Kow used: 1.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  571.89 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.64E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.648E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.67  (KowWin est)
  Log Kaw used:  -15.827  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.497
      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)    :  -0.0593
   Biowin6 (MITI Non-Linear Model):   0.0067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2369
 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  ): 17.497
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  719 
       Octanol/air (Koa) model:  7.71E+004 
   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 = 200.9720 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 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    :  5694
      Log Koc:  3.755 

 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 = 0.585 (BCF = 3.85)
       log Kow used: 1.67 (estimated)

 Volatilization from Water:
    Henry LC:  3.64E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.166E+014  hours   (1.319E+013 days)
    Half-Life from Model Lake : 3.454E+015  hours   (1.439E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       1.61e-006       1.28         1000       
   Water     30.7            1.44e+003    1000       
   Soil      69.2            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.61e+003 hr

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