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ChemSpider 2D Image | 1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazino]-2,2-dimethylpropan-1-one | C16H20ClN3OS

1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazino]-2,2-dimethylpropan-1-one

  • Molecular FormulaC16H20ClN3OS
  • Average mass337.867 Da
  • Monoisotopic mass337.101563 Da
  • ChemSpider ID2028065

More details:

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

1-[4-(6-Chlor-1,3-benzothiazol-2-yl)-1-piperazinyl]-2,2-dimethyl-1-propanon [German] [ACD/IUPAC Name]
1-[4-(6-Chloro-1,3-benzothiazol-2-yl)-1-piperazinyl]-2,2-dimethyl-1-propanone [ACD/IUPAC Name]
1-[4-(6-Chloro-1,3-benzothiazol-2-yl)-1-pipérazinyl]-2,2-diméthyl-1-propanone [French] [ACD/IUPAC Name]
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazino]-2,2-dimethylpropan-1-one
1-Propanone, 1-[4-(6-chloro-2-benzothiazolyl)-1-piperazinyl]-2,2-dimethyl- [ACD/Index Name]
1-(4-(6-chlorobenzo[d]thiazol-2-yl)piperazin-1-yl)-2,2-dimethylpropan-1-one

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

Maybridge4_004675 [DBID]
ZINC00127234 [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: 498.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.7±3.0 kJ/mol
Flash Point: 255.5±31.5 °C
Index of Refraction: 1.621
Molar Refractivity: 92.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.08
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 224.56
ACD/KOC (pH 5.5): 1644.74
ACD/LogD (pH 7.4): 3.44
ACD/BCF (pH 7.4): 240.54
ACD/KOC (pH 7.4): 1761.76
Polar Surface Area: 65 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 54.0±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) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.81E-009  (Modified Grain method)
    Subcooled liquid VP: 3.32E-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):  2.035
       log Kow used: 4.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  321.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.42E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.269E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -12.743  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.903
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2252
   Biowin2 (Non-Linear Model)     :   0.0063
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7248  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9589  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0726
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5482
 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):  4.43E-005 Pa (3.32E-007 mm Hg)
  Log Koa (Koawin est  ): 16.903
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0678 
       Octanol/air (Koa) model:  1.96E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.71 
       Mackay model           :  0.844 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.5833 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.554 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.777 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.526E+004
      Log Koc:  4.815 

 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 = 2.507 (BCF = 321.1)
       log Kow used: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  4.42E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.435E+011  hours   (1.015E+010 days)
    Half-Life from Model Lake : 2.656E+012  hours   (1.107E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              37.86  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    37.48  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       3.23e-008       3.11         1000       
   Water     3.9             4.32e+003    1000       
   Soil      93.6            8.64e+003    1000       
   Sediment  2.54            3.89e+004    0          
     Persistence Time: 8.25e+003 hr

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