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ChemSpider 2D Image | 1-[4-(5-Chloro-4-methyl-1,3-benzothiazol-2-yl)-1-piperazinyl]-2-methyl-1-propanone | C16H20ClN3OS

1-[4-(5-Chloro-4-methyl-1,3-benzothiazol-2-yl)-1-piperazinyl]-2-methyl-1-propanone

  • Molecular FormulaC16H20ClN3OS
  • Average mass337.867 Da
  • Monoisotopic mass337.101563 Da
  • ChemSpider ID5626728

More details:

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

1-[4-(5-Chlor-4-methyl-1,3-benzothiazol-2-yl)-1-piperazinyl]-2-methyl-1-propanon [German] [ACD/IUPAC Name]
1-[4-(5-Chloro-4-methyl-1,3-benzothiazol-2-yl)-1-piperazinyl]-2-methyl-1-propanone [ACD/IUPAC Name]
1-[4-(5-Chloro-4-méthyl-1,3-benzothiazol-2-yl)-1-pipérazinyl]-2-méthyl-1-propanone [French] [ACD/IUPAC Name]
1-Propanone, 1-[4-(5-chloro-4-methyl-2-benzothiazolyl)-1-piperazinyl]-2-methyl- [ACD/Index Name]
1-(4-(5-chloro-4-methylbenzo[d]thiazol-2-yl)piperazin-1-yl)-2-methylpropan-1-one

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

ZINC04585365 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 509.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.9±3.0 kJ/mol
Flash Point: 261.7±32.9 °C
Index of Refraction: 1.623
Molar Refractivity: 92.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.19
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 132.94
ACD/KOC (pH 5.5): 1027.95
ACD/LogD (pH 7.4): 3.33
ACD/BCF (pH 7.4): 197.69
ACD/KOC (pH 7.4): 1528.65
Polar Surface Area: 65 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 53.9±3.0 dyne/cm
Molar Volume: 262.4±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) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.21E-009  (Modified Grain method)
    Subcooled liquid VP: 2.55E-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):  1.692
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  224.79 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.67E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.106E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -12.824  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.084
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4638
   Biowin2 (Non-Linear Model)     :   0.0596
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8621  (months      )
   Biowin4 (Primary Survey Model) :   3.0438  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1581
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5766
 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):  3.4E-005 Pa (2.55E-007 mm Hg)
  Log Koa (Koawin est  ): 17.084
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0882 
       Octanol/air (Koa) model:  2.98E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.761 
       Mackay model           :  0.876 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.4166 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.152 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.819 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.622E+004
      Log Koc:  4.882 

 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 = 2.579 (BCF = 379.2)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  3.67E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.932E+011  hours   (1.222E+010 days)
    Half-Life from Model Lake : 3.199E+012  hours   (1.333E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              43.12  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.69  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       9.19e-008       2.3          1000       
   Water     8.12            1.44e+003    1000       
   Soil      87.3            2.88e+003    1000       
   Sediment  4.56            1.3e+004     0          
     Persistence Time: 3e+003 hr

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