ChemSpider 2D Image | [4-(2,1,3-Benzothiadiazol-4-ylsulfonyl)-1-piperazinyl](1H-indol-2-yl)methanone | C19H17N5O3S2

[4-(2,1,3-Benzothiadiazol-4-ylsulfonyl)-1-piperazinyl](1H-indol-2-yl)methanone

  • Molecular FormulaC19H17N5O3S2
  • Average mass427.500 Da
  • Monoisotopic mass427.077271 Da
  • ChemSpider ID21358410

More details:

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

[4-(2,1,3-Benzothiadiazol-4-ylsulfonyl)-1-piperazinyl](1H-indol-2-yl)methanon [German] [ACD/IUPAC Name]
[4-(2,1,3-Benzothiadiazol-4-ylsulfonyl)-1-piperazinyl](1H-indol-2-yl)methanone [ACD/IUPAC Name]
[4-(2,1,3-Benzothiadiazol-4-ylsulfonyl)-1-pipérazinyl](1H-indol-2-yl)méthanone [French] [ACD/IUPAC Name]
Methanone, [4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1-piperazinyl]-1H-indol-2-yl- [ACD/Index Name]
[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl](1H-indol-2-yl)methanone
[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-(1H-indol-2-yl)methanone
[4-(Benzo[1,2,5]thiadiazole-4-sulfonyl)-piperazin-1-yl]-(1H-indol-2-yl)-methanone
4-{[4-(1H-indol-2-ylcarbonyl)-1-piperazinyl]sulfonyl}-2,1,3-benzothiadiazole
951931-06-9 [RN]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point: 699.6±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 102.4±3.0 kJ/mol
    Flash Point: 376.9±34.3 °C
    Index of Refraction: 1.749
    Molar Refractivity: 112.1±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.93
    ACD/LogD (pH 5.5): 2.00
    ACD/BCF (pH 5.5): 19.35
    ACD/KOC (pH 5.5): 290.21
    ACD/LogD (pH 7.4): 2.00
    ACD/BCF (pH 7.4): 19.35
    ACD/KOC (pH 7.4): 290.21
    Polar Surface Area: 136 Å2
    Polarizability: 44.4±0.5 10-24cm3
    Surface Tension: 83.8±3.0 dyne/cm
    Molar Volume: 275.3±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) =  1.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  657.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.8E-015  (Modified Grain method)
    Subcooled liquid VP: 2.21E-012 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):  10.57
       log Kow used: 1.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  73.969 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.490E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.38  (KowWin est)
  Log Kaw used:  -17.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.760
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7542
   Biowin2 (Non-Linear Model)     :   0.4084
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2002  (months      )
   Biowin4 (Primary Survey Model) :   3.4364  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2884
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9753
 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):  2.95E-010 Pa (2.21E-012 mm Hg)
  Log Koa (Koawin est  ): 18.760
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02E+004 
       Octanol/air (Koa) model:  1.41E+006 
   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 = 187.6700 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.684 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    :  3.351E+004
      Log Koc:  4.525 

 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 = 0.364 (BCF = 2.314)
       log Kow used: 1.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.187E+016  hours   (4.945E+014 days)
    Half-Life from Model Lake : 1.295E+017  hours   (5.395E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       8.16e-007       1.37         1000       
   Water     37.1            1.44e+003    1000       
   Soil      62.8            2.88e+003    1000       
   Sediment  0.0897          1.3e+004     0          
     Persistence Time: 1.43e+003 hr

    Click to predict properties on the Chemicalize site


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