2-{2-[4-(3-Chlorophenyl)-1-piperazinyl]-2-oxoethyl}-1,2-benzothiazol-3(2H)-one 1,1-dioxide

Molecular FormulaC₁₉H₁₈ClN₃O₄S
Average mass419.882 Da
Monoisotopic mass419.070648 Da
ChemSpider ID1093123

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Names and Synonyms
Database ID(s)

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

1,1-Dioxyde de 2-{2-[4-(3-chlorophényl)-1-pipérazinyl]-2-oxoéthyl}-1,2-benzothiazol-3(2H)-one [French] [ACD/IUPAC Name]

1,2-Benzisothiazol-3(2H)-one, 2-[2-[4-(3-chlorophenyl)-1-piperazinyl]-2-oxoethyl]-, 1,1-dioxide [ACD/Index Name]

2-{2-[4-(3-Chlorophenyl)-1-piperazinyl]-2-oxoethyl}-1,2-benzothiazol-3(2H)-one 1,1-dioxide [ACD/IUPAC Name]

2-{2-[4-(3-Chlorphenyl)-1-piperazinyl]-2-oxoethyl}-1,2-benzothiazol-3(2H)-on-1,1-dioxid [German] [ACD/IUPAC Name]

2-(2-(4-(3-chlorophenyl)piperazin-1-yl)-2-oxoethyl)benzo[d]isothiazol-3(2H)-one 1,1-dioxide

2-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one

2-{2-[4-(3-chlorophenyl)-1-piperazinyl]-2-oxoethyl}-1,2-benzisothiazol-3(2H)-one 1,1-dioxide

2-{2-[4-(3-Chloro-phenyl)-piperazin-1-yl]-2-oxo-ethyl}-1,1-dioxo-1,2-dihydro-1λ*6*-benzo[d]isothiazol-3-one

2-{2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl}-1,2-benzothiazol-3(2H)-one 1,1-dioxide

2-{2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl}-2,3-dihydro-1λ6,2-benzothiazole-1,1,3-trione

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

ChemDiv3_006072 [DBID]

MLS000099716 [DBID]

MLS000115138 [DBID]

SMR000074634 [DBID]

ZINC01128212 [DBID]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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

Density:	1.5±0.1 g/cm³
Boiling Point:	674.2±65.0 °C at 760 mmHg
Vapour Pressure:	0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization:	99.0±3.0 kJ/mol
Flash Point:	361.5±34.3 °C
Index of Refraction:	1.662
Molar Refractivity:	105.3±0.4 cm³
#H bond acceptors:	7
#H bond donors:	0
#Freely Rotating Bonds:	3
#Rule of 5 Violations:	0

ACD/LogP:	2.02
ACD/LogD (pH 5.5):	1.63
ACD/BCF (pH 5.5):	10.18
ACD/KOC (pH 5.5):	183.23
ACD/LogD (pH 7.4):	1.63
ACD/BCF (pH 7.4):	10.19
ACD/KOC (pH 7.4):	183.29
Polar Surface Area:	86 Å²
Polarizability:	41.7±0.5 10^-24cm³
Surface Tension:	63.4±3.0 dyne/cm
Molar Volume:	284.6±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) =  1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-013  (Modified Grain method)
    Subcooled liquid VP: 5.35E-011 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):  7.183
       log Kow used: 1.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43.995 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiazolinone (iso-)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.15E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.054E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (KowWin est)
  Log Kaw used:  -11.890  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.590
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3701
   Biowin2 (Non-Linear Model)     :   0.0110
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7557  (months      )
   Biowin4 (Primary Survey Model) :   2.9940  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2950
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4264
 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):  7.13E-009 Pa (5.35E-011 mm Hg)
  Log Koa (Koawin est  ): 13.590
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  421 
       Octanol/air (Koa) model:  9.55 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 167.1360 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.768 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2666
      Log Koc:  3.426 

 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 = 0.612 (BCF = 4.092)
       log Kow used: 1.70 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.809E+010  hours   (1.587E+009 days)
    Half-Life from Model Lake : 4.155E+011  hours   (1.731E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       0.00706         1.54         1000       
   Water     30.7            1.44e+003    1000       
   Soil      69.2            2.88e+003    1000       
   Sediment  0.0902          1.3e+004     0          
     Persistence Time: 1.53e+003 hr

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2-{2-[4-(3-Chlorophenyl)-1-piperazinyl]-2-oxoethyl}-1,2-benzothiazol-3(2H)-one 1,1-dioxide

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