ChemSpider 2D Image | 2-Chloro-1-{4-[(4-methylphenyl)sulfonyl]-1-piperazinyl}ethanone | C13H17ClN2O3S

2-Chloro-1-{4-[(4-methylphenyl)sulfonyl]-1-piperazinyl}ethanone

  • Molecular FormulaC13H17ClN2O3S
  • Average mass316.804 Da
  • Monoisotopic mass316.064850 Da
  • ChemSpider ID1546630

More details:

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

2-Chlor-1-{4-[(4-methylphenyl)sulfonyl]-1-piperazinyl}ethanon [German] [ACD/IUPAC Name]
2-Chloro-1-{4-[(4-methylphenyl)sulfonyl]-1-piperazinyl}ethanone [ACD/IUPAC Name]
2-Chloro-1-{4-[(4-méthylphényl)sulfonyl]-1-pipérazinyl}éthanone [French] [ACD/IUPAC Name]
2-Chloro-1-{4-[(4-methylphenyl)sulfonyl]piperazin-1-yl}ethanone
Ethanone, 2-chloro-1-[4-[(4-methylphenyl)sulfonyl]-1-piperazinyl]- [ACD/Index Name]
1-(chloroacetyl)-4-[(4-methylphenyl)sulfonyl]piperazine
246514-23-8 [RN]
2-chloro-1-[4-(4-methylbenzenesulfonyl)piperazin-1-yl]ethan-1-one
2-CHLORO-1-[4-(4-METHYLBENZENESULFONYL)PIPERAZIN-1-YL]ETHANONE
MFCD05862875 [MDL number]

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

ZINC02457747 [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: 498.8±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: 1.585
Molar Refractivity: 78.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.60
ACD/LogD (pH 5.5): 1.62
ACD/BCF (pH 5.5): 9.94
ACD/KOC (pH 5.5): 180.10
ACD/LogD (pH 7.4): 1.62
ACD/BCF (pH 7.4): 9.94
ACD/KOC (pH 7.4): 180.10
Polar Surface Area: 66 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 51.6±3.0 dyne/cm
Molar Volume: 234.8±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) =  1.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.45E-009  (Modified Grain method)
    Subcooled liquid VP: 3.15E-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):  860.5
       log Kow used: 1.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2205.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.39E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.640E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.24  (KowWin est)
  Log Kaw used:  -10.858  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.098
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7502
   Biowin2 (Non-Linear Model)     :   0.4814
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1968  (months      )
   Biowin4 (Primary Survey Model) :   3.4270  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1000
   Biowin6 (MITI Non-Linear Model):   0.0146
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9540
 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):  4.2E-005 Pa (3.15E-007 mm Hg)
  Log Koa (Koawin est  ): 12.098
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0714 
       Octanol/air (Koa) model:  0.308 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.721 
       Mackay model           :  0.851 
       Octanol/air (Koa) model:  0.961 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.2788 E-12 cm3/molecule-sec
      Half-Life =     0.226 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.715 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.786 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2744
      Log Koc:  3.438 

 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 = 0.252 (BCF = 1.786)
       log Kow used: 1.24 (estimated)

 Volatilization from Water:
    Henry LC:  3.39E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.074E+009  hours   (1.281E+008 days)
    Half-Life from Model Lake : 3.353E+010  hours   (1.397E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       1.56e-005       5.43         1000       
   Water     39.7            1.44e+003    1000       
   Soil      60.2            2.88e+003    1000       
   Sediment  0.0908          1.3e+004     0          
     Persistence Time: 1.36e+003 hr

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