ChemSpider 2D Image | N-(5-{[2-Oxo-2-(1-piperidinyl)ethyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-3-phenylpropanamide | C18H22N4O2S2

N-(5-{[2-Oxo-2-(1-piperidinyl)ethyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-3-phenylpropanamide

  • Molecular FormulaC18H22N4O2S2
  • Average mass390.523 Da
  • Monoisotopic mass390.118408 Da
  • ChemSpider ID3880598

More details:

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

Benzenepropanamide, N-[5-[[2-oxo-2-(1-piperidinyl)ethyl]thio]-1,3,4-thiadiazol-2-yl]- [ACD/Index Name]
N-(5-{[2-Oxo-2-(1-piperidinyl)ethyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-3-phenylpropanamid [German] [ACD/IUPAC Name]
N-(5-{[2-Oxo-2-(1-piperidinyl)ethyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-3-phenylpropanamide [ACD/IUPAC Name]
N-(5-{[2-Oxo-2-(1-pipéridinyl)éthyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-3-phénylpropanamide [French] [ACD/IUPAC Name]
433942-05-3 [RN]
N-(5-((2-oxo-2-(piperidin-1-yl)ethyl)thio)-1,3,4-thiadiazol-2-yl)-3-phenylpropanamide
N-(5-{[2-oxo-2-(1-piperidinyl)ethyl]thio}-1,3,4-thiadiazol-2-yl)-3-phenylpropanamide
N-(5-{[2-oxo-2-(piperidin-1-yl)ethyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-3-phenylpropanamide
N-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
N-[5-(2-Oxo-2-piperidin-1-yl-ethylsulfanyl)-[1,3,4]thiadiazol-2-yl]-3-phenyl-propionamide

    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: 1.640
    Molar Refractivity: 105.2±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.67
    ACD/LogD (pH 5.5): 3.33
    ACD/BCF (pH 5.5): 199.43
    ACD/KOC (pH 5.5): 1540.94
    ACD/LogD (pH 7.4): 3.33
    ACD/BCF (pH 7.4): 198.78
    ACD/KOC (pH 7.4): 1535.96
    Polar Surface Area: 129 Å2
    Polarizability: 41.7±0.5 10-24cm3
    Surface Tension: 68.5±5.0 dyne/cm
    Molar Volume: 292.0±5.0 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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  622.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.92E-014  (Modified Grain method)
    Subcooled liquid VP: 1.92E-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):  23.39
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  242.77 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.68E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.612E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -15.564  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.114
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1647
   Biowin2 (Non-Linear Model)     :   0.9946
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1749  (months      )
   Biowin4 (Primary Survey Model) :   3.6315  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0135
   Biowin6 (MITI Non-Linear Model):   0.0114
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2285
 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):  2.56E-009 Pa (1.92E-011 mm Hg)
  Log Koa (Koawin est  ): 18.114
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E+003 
       Octanol/air (Koa) model:  3.19E+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 =  44.1727 E-12 cm3/molecule-sec
      Half-Life =     0.242 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.906 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    :  5824
      Log Koc:  3.765 

 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 = 1.262 (BCF = 18.26)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  6.68E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.732E+014  hours   (7.217E+012 days)
    Half-Life from Model Lake :  1.89E+015  hours   (7.873E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  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       3.3e-006        5.81         1000       
   Water     14.1            1.44e+003    1000       
   Soil      85.8            2.88e+003    1000       
   Sediment  0.133           1.3e+004     0          
     Persistence Time: 2.41e+003 hr

    Click to predict properties on the Chemicalize site


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