ChemSpider 2D Image | 3-[1-(1,1-Dioxido-1,2-benzothiazol-3-yl)hydrazino]-1-(1-piperidinyl)-1-propanone | C15H20N4O3S

3-[1-(1,1-Dioxido-1,2-benzothiazol-3-yl)hydrazino]-1-(1-piperidinyl)-1-propanone

  • Molecular FormulaC15H20N4O3S
  • Average mass336.409 Da
  • Monoisotopic mass336.125610 Da
  • ChemSpider ID724193

More details:

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

1-Propanone, 3-[1-(1,1-dioxido-1,2-benzisothiazol-3-yl)hydrazinyl]-1-(1-piperidinyl)- [ACD/Index Name]
3-[1-(1,1-Dioxido-1,2-benzothiazol-3-yl)hydrazino]-1-(1-piperidinyl)-1-propanon [German] [ACD/IUPAC Name]
3-[1-(1,1-Dioxido-1,2-benzothiazol-3-yl)hydrazino]-1-(1-piperidinyl)-1-propanone [ACD/IUPAC Name]
3-[1-(1,1-Dioxido-1,2-benzothiazol-3-yl)hydrazino]-1-(piperidin-1-yl)propan-1-one
3-[1-(1,1-Dioxydo-1,2-benzothiazol-3-yl)hydrazino]-1-(1-pipéridinyl)-1-propanone [French] [ACD/IUPAC Name]
299923-37-8 [RN]
3-[1-(1,1-dioxido-1,2-benzothiazol-3-yl)hydrazinyl]-1-(piperidin-1-yl)propan-1-one
3-[amino-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-1-piperidin-1-ylpropan-1-one
3-[amino(3-oxo-3-piperidylpropyl)amino]benzo[d]1,2-thiazole-1,1-dione
3-[N-(1,1-Dioxo-1H-1λ*6*-benzo[d]isothiazol-3-yl)-hydrazino]-1-piperidin-1-yl-propan-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02519665 [DBID]
ZINC00351008 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 594.9±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.7±3.0 kJ/mol
    Flash Point: 313.6±30.7 °C
    Index of Refraction: 1.689
    Molar Refractivity: 87.5±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.69
    ACD/LogD (pH 5.5): 0.55
    ACD/BCF (pH 5.5): 1.53
    ACD/KOC (pH 5.5): 47.30
    ACD/LogD (pH 7.4): 0.55
    ACD/BCF (pH 7.4): 1.53
    ACD/KOC (pH 7.4): 47.30
    Polar Surface Area: 104 Å2
    Polarizability: 34.7±0.5 10-24cm3
    Surface Tension: 65.1±7.0 dyne/cm
    Molar Volume: 229.2±7.0 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) =  -0.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.38E-010  (Modified Grain method)
    Subcooled liquid VP: 2.42E-008 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):  1373
       log Kow used: -0.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10572 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.37E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.673E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.67  (KowWin est)
  Log Kaw used:  -14.417  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.747
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7975
   Biowin2 (Non-Linear Model)     :   0.7156
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4015  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5678  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3047
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6616
 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):  3.23E-006 Pa (2.42E-008 mm Hg)
  Log Koa (Koawin est  ): 13.747
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.93 
       Octanol/air (Koa) model:  13.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.3157 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.996 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.811E+004
      Log Koc:  4.258 

 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: -0.67 (estimated)

 Volatilization from Water:
    Henry LC:  9.37E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.146E+013  hours   (4.775E+011 days)
    Half-Life from Model Lake :  1.25E+014  hours   (5.209E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       6.89e-008       3.99         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

    Click to predict properties on the Chemicalize site


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