ChemSpider 2D Image | 5-Chloro-3-[2-oxo-2-(1-piperazinyl)ethyl]-2(3H)-benzothiazolone | C13H14ClN3O2S

5-Chloro-3-[2-oxo-2-(1-piperazinyl)ethyl]-2(3H)-benzothiazolone

  • Molecular FormulaC13H14ClN3O2S
  • Average mass311.787 Da
  • Monoisotopic mass311.049530 Da
  • ChemSpider ID148240

More details:

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

2(3H)-Benzothiazolone, 5-chloro-3-[2-oxo-2-(1-piperazinyl)ethyl]- [ACD/Index Name]
33353-30-9 [RN]
5-Chlor-3-[2-oxo-2-(1-piperazinyl)ethyl]-1,3-benzothiazol-2(3H)-on [German] [ACD/IUPAC Name]
5-Chloro-3-[2-oxo-2-(1-piperazinyl)ethyl]-1,3-benzothiazol-2(3H)-one [ACD/IUPAC Name]
5-Chloro-3-[2-oxo-2-(1-pipérazinyl)éthyl]-1,3-benzothiazol-2(3H)-one [French] [ACD/IUPAC Name]
5-Chloro-3-[2-oxo-2-(1-piperazinyl)ethyl]-2(3H)-benzothiazolone
1-((5-Chloro-2-oxo-3(2H)-benzothiazolyl)acetyl)piperazine
3-(1-Piperazinyl)carbonylmethyl-5-chloro-2-benzothiazolinone
5-Chloro-3-(2-oxo-2-(piperazin-1-yl)ethyl)benzo[d]thiazol-2(3H)-one
5-chloro-3-[2-oxo-2-(piperazin-1-yl)ethyl]-1,3-benzothiazol-2(3h)-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

RHC 3281 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 554.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.6±3.0 kJ/mol
Flash Point: 289.1±32.9 °C
Index of Refraction: 1.639
Molar Refractivity: 78.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.72
ACD/LogD (pH 5.5): -0.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.12
ACD/LogD (pH 7.4): 0.97
ACD/BCF (pH 7.4): 2.54
ACD/KOC (pH 7.4): 51.14
Polar Surface Area: 78 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 58.6±3.0 dyne/cm
Molar Volume: 218.3±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) =  0.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.2E-010  (Modified Grain method)
    Subcooled liquid VP: 7.33E-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):  2772
       log Kow used: 0.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1487e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.362E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.68  (KowWin est)
  Log Kaw used:  -9.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.961
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9312
   Biowin2 (Non-Linear Model)     :   0.8233
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2605  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7396  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0490
   Biowin6 (MITI Non-Linear Model):   0.0096
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2438
 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):  9.77E-006 Pa (7.33E-008 mm Hg)
  Log Koa (Koawin est  ): 9.961
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.307 
       Octanol/air (Koa) model:  0.00224 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.917 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  0.152 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.0732 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.290830 E-17 cm3/molecule-sec
      Half-Life =     3.940 Days (at 7E11 mol/cm3)
      Half-Life =     94.571 Hrs
   Fraction sorbed to airborne particulates (phi): 0.939 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  901.6
      Log Koc:  2.955 

 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: 0.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.077E+007  hours   (3.365E+006 days)
    Half-Life from Model Lake : 8.811E+008  hours   (3.671E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.00289         1.27         1000       
   Water     43.6            900          1000       
   Soil      56.3            1.8e+003     1000       
   Sediment  0.0877          8.1e+003     0          
     Persistence Time: 995 hr

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