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Search term: MF = 'C_{17}H_{17}ClN_{2}O_{3}S'
ChemSpider 2D Image | 1-benzoyl-4-(4-chlorobenzenesulfonyl)piperazine | C17H17ClN2O3S

1-benzoyl-4-(4-chlorobenzenesulfonyl)piperazine

  • Molecular FormulaC17H17ClN2O3S
  • Average mass364.846 Da
  • Monoisotopic mass364.064850 Da
  • ChemSpider ID974456

More details:

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

[4-(4-Chloro-benzenesulfonyl)-piperazin-1-yl]-phenyl-methanone
{4-[(4-Chlorophenyl)sulfonyl]-1-piperazinyl}(phenyl)methanone [ACD/IUPAC Name]
{4-[(4-Chlorophényl)sulfonyl]-1-pipérazinyl}(phényl)méthanone [French] [ACD/IUPAC Name]
{4-[(4-Chlorphenyl)sulfonyl]-1-piperazinyl}(phenyl)methanon [German] [ACD/IUPAC Name]
1-benzoyl-4-(4-chlorobenzenesulfonyl)piperazine
1-Benzoyl-4-(4-chlorophenylsulphonyl)piperazine
Methanone, [4-[(4-chlorophenyl)sulfonyl]-1-piperazinyl]phenyl- [ACD/Index Name]
(4-((4-CHLOROPHENYL)SULFONYL)PIPERAZINO)(PHENYL)METHANONE
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-phenylmethanone
{4-[(4-chlorophenyl)sulfonyl]piperazin-1-yl}(phenyl)methanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-263/41011619 [DBID]
BAS 03050050 [DBID]
Bionet1_003601 [DBID]
ZINC00893138 [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: 543.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.2±3.0 kJ/mol
    Flash Point: 282.8±32.9 °C
    Index of Refraction: 1.629
    Molar Refractivity: 94.1±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.47
    ACD/LogD (pH 5.5): 2.61
    ACD/BCF (pH 5.5): 56.42
    ACD/KOC (pH 5.5): 624.15
    ACD/LogD (pH 7.4): 2.61
    ACD/BCF (pH 7.4): 56.42
    ACD/KOC (pH 7.4): 624.15
    Polar Surface Area: 66 Å2
    Polarizability: 37.3±0.5 10-24cm3
    Surface Tension: 55.6±3.0 dyne/cm
    Molar Volume: 264.8±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) =  1.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-010  (Modified Grain method)
    Subcooled liquid VP: 1.9E-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):  105.3
       log Kow used: 1.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.553 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.069E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.97  (KowWin est)
  Log Kaw used:  -11.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.251
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7297
   Biowin2 (Non-Linear Model)     :   0.5751
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1541  (months      )
   Biowin4 (Primary Survey Model) :   3.3663  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0876
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2548
 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):  2.53E-006 Pa (1.9E-008 mm Hg)
  Log Koa (Koawin est  ): 13.251
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18 
       Octanol/air (Koa) model:  4.38 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.8591 E-12 cm3/molecule-sec
      Half-Life =     0.223 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.682 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.353E+004
      Log Koc:  4.131 

 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 = 0.814 (BCF = 6.519)
       log Kow used: 1.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.737E+009  hours   (3.64E+008 days)
    Half-Life from Model Lake : 9.531E+010  hours   (3.971E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.22  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       6.3e-005        5.36         1000       
   Water     23.8            1.44e+003    1000       
   Soil      76.1            2.88e+003    1000       
   Sediment  0.0908          1.3e+004     0          
     Persistence Time: 1.87e+003 hr

    Click to predict properties on the Chemicalize site


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