ChemSpider 2D Image | 1-(2,1,3-Benzothiadiazol-4-ylsulfonyl)-N-[2-oxo-2-(1-piperidinyl)ethyl]-4-piperidinecarboxamide | C19H25N5O4S2

1-(2,1,3-Benzothiadiazol-4-ylsulfonyl)-N-[2-oxo-2-(1-piperidinyl)ethyl]-4-piperidinecarboxamide

  • Molecular FormulaC19H25N5O4S2
  • Average mass451.563 Da
  • Monoisotopic mass451.134796 Da
  • ChemSpider ID21360364

More details:

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

1-(2,1,3-Benzothiadiazol-4-ylsulfonyl)-N-[2-oxo-2-(1-piperidinyl)ethyl]-4-piperidincarboxamid [German] [ACD/IUPAC Name]
1-(2,1,3-Benzothiadiazol-4-ylsulfonyl)-N-[2-oxo-2-(1-piperidinyl)ethyl]-4-piperidinecarboxamide [ACD/IUPAC Name]
1-(2,1,3-Benzothiadiazol-4-ylsulfonyl)-N-[2-oxo-2-(1-pipéridinyl)éthyl]-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
4-Piperidinecarboxamide, 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[2-oxo-2-(1-piperidinyl)ethyl]- [ACD/Index Name]
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-oxo-2-piperidin-1-ylethyl)piperidine-4-carboxamide
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[2-oxo-2-(piperidin-1-yl)ethyl]piperidine-4-carboxamide
1-(2,1,3-benzothiadiazole-4-sulfonyl)-N-[2-oxo-2-(piperidin-1-yl)ethyl]piperidine-4-carboxamide
1010898-93-7 [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: 1.639
    Molar Refractivity: 114.6±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.54
    ACD/LogD (pH 5.5): 1.33
    ACD/BCF (pH 5.5): 6.08
    ACD/KOC (pH 5.5): 126.74
    ACD/LogD (pH 7.4): 1.33
    ACD/BCF (pH 7.4): 6.08
    ACD/KOC (pH 7.4): 126.74
    Polar Surface Area: 149 Å2
    Polarizability: 45.4±0.5 10-24cm3
    Surface Tension: 68.1±3.0 dyne/cm
    Molar Volume: 318.6±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) =  0.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  685.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.63E-016  (Modified Grain method)
    Subcooled liquid VP: 4.15E-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):  245.6
       log Kow used: 0.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24597 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.00E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.782E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.91  (KowWin est)
  Log Kaw used:  -14.610  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.520
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9529
   Biowin2 (Non-Linear Model)     :   0.8786
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0929  (months      )
   Biowin4 (Primary Survey Model) :   3.6071  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1139
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6006
 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):  5.53E-011 Pa (4.15E-013 mm Hg)
  Log Koa (Koawin est  ): 15.520
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.42E+004 
       Octanol/air (Koa) model:  813 
   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 =  71.0582 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.806 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    :  1.607E+004
      Log Koc:  4.206 

 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: 0.91 (estimated)

 Volatilization from Water:
    Henry LC:  6E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.074E+013  hours   (8.64E+011 days)
    Half-Life from Model Lake : 2.262E+014  hours   (9.425E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.00306         3.61         1000       
   Water     44.4            1.44e+003    1000       
   Soil      55.5            2.88e+003    1000       
   Sediment  0.0933          1.3e+004     0          
     Persistence Time: 1.25e+003 hr

    Click to predict properties on the Chemicalize site


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