ChemSpider 2D Image | 4-(1,2-Benzothiazol-3-yl)-N-cyclopropyl-1-piperazinecarbothioamide | C15H18N4S2

4-(1,2-Benzothiazol-3-yl)-N-cyclopropyl-1-piperazinecarbothioamide

  • Molecular FormulaC15H18N4S2
  • Average mass318.460 Da
  • Monoisotopic mass318.097290 Da
  • ChemSpider ID21371798

More details:

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

1-Piperazinecarbothioamide, 4-(1,2-benzisothiazol-3-yl)-N-cyclopropyl- [ACD/Index Name]
4-(1,2-Benzothiazol-3-yl)-N-cyclopropyl-1-piperazincarbothioamid [German] [ACD/IUPAC Name]
4-(1,2-Benzothiazol-3-yl)-N-cyclopropyl-1-piperazinecarbothioamide [ACD/IUPAC Name]
4-(1,2-Benzothiazol-3-yl)-N-cyclopropyl-1-pipérazinecarbothioamide [French] [ACD/IUPAC Name]
4-(1,2-benzothiazol-3-yl)-N-cyclopropylpiperazine-1-carbothioamide
4-Benzo[d]isothiazol-3-yl-piperazine-1-carbothioic acid cyclopropylamide
893269-32-4 [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: 426.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.2±3.0 kJ/mol
    Flash Point: 211.9±31.5 °C
    Index of Refraction: 1.743
    Molar Refractivity: 91.7±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.53
    ACD/LogD (pH 5.5): -0.06
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.86
    ACD/LogD (pH 7.4): 1.27
    ACD/BCF (pH 7.4): 3.10
    ACD/KOC (pH 7.4): 40.22
    Polar Surface Area: 92 Å2
    Polarizability: 36.4±0.5 10-24cm3
    Surface Tension: 78.9±5.0 dyne/cm
    Molar Volume: 226.8±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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.66E-009  (Modified Grain method)
    Subcooled liquid VP: 2.78E-007 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):  683.7
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46.144 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.86E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.856E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -10.552  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.072
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6008
   Biowin2 (Non-Linear Model)     :   0.2602
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1864  (months      )
   Biowin4 (Primary Survey Model) :   3.3057  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0298
   Biowin6 (MITI Non-Linear Model):   0.0078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8690
 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):  3.71E-005 Pa (2.78E-007 mm Hg)
  Log Koa (Koawin est  ): 13.072
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0809 
       Octanol/air (Koa) model:  2.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.745 
       Mackay model           :  0.866 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 372.3386 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.683 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.806 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4856
      Log Koc:  3.686 

 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 = 1.242 (BCF = 17.46)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  6.86E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.523E+009  hours   (6.346E+007 days)
    Half-Life from Model Lake : 1.662E+010  hours   (6.923E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.15  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  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       2.01e-005       0.69         1000       
   Water     14.4            1.44e+003    1000       
   Soil      85.4            2.88e+003    1000       
   Sediment  0.129           1.3e+004     0          
     Persistence Time: 2.38e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement