ChemSpider 2D Image | 1-Benzyl-4-[(4-chlorobenzyl)sulfonyl]piperazine | C18H21ClN2O2S

1-Benzyl-4-[(4-chlorobenzyl)sulfonyl]piperazine

  • Molecular FormulaC18H21ClN2O2S
  • Average mass364.889 Da
  • Monoisotopic mass364.101227 Da
  • ChemSpider ID1664044

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

1-Benzyl-4-[(4-chlorbenzyl)sulfonyl]piperazin [German] [ACD/IUPAC Name]
1-Benzyl-4-[(4-chlorobenzyl)sulfonyl]piperazine [ACD/IUPAC Name]
1-Benzyl-4-[(4-chlorobenzyl)sulfonyl]pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-[[(4-chlorophenyl)methyl]sulfonyl]-4-(phenylmethyl)- [ACD/Index Name]
1-{[(4-chlorophenyl)methyl]sulfonyl}-4-benzylpiperazine
1-Benzyl-4-(4-chloro-phenylmethanesulfonyl)-piperazine
1-BENZYL-4-[(4-CHLOROPHENYL)METHANESULFONYL]PIPERAZINE
1-benzyl-4-[(4-chlorophenyl)methylsulfonyl]piperazine
827619-88-5 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000099839 [DBID]
SMR000080838 [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: 503.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.2±3.0 kJ/mol
    Flash Point: 258.1±32.9 °C
    Index of Refraction: 1.642
    Molar Refractivity: 98.6±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.63
    ACD/LogD (pH 5.5): 3.38
    ACD/BCF (pH 5.5): 192.16
    ACD/KOC (pH 5.5): 1291.76
    ACD/LogD (pH 7.4): 3.61
    ACD/BCF (pH 7.4): 322.71
    ACD/KOC (pH 7.4): 2169.38
    Polar Surface Area: 49 Å2
    Polarizability: 39.1±0.5 10-24cm3
    Surface Tension: 59.4±5.0 dyne/cm
    Molar Volume: 273.0±5.0 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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-009  (Modified Grain method)
    Subcooled liquid VP: 1.05E-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):  86.22
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  178.35 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.963E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -9.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.483
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3142
   Biowin2 (Non-Linear Model)     :   0.0098
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9534  (months      )
   Biowin4 (Primary Survey Model) :   2.8728  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4106
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7765
 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):  1.4E-005 Pa (1.05E-007 mm Hg)
  Log Koa (Koawin est  ): 12.483
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.214 
       Octanol/air (Koa) model:  0.746 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.886 
       Mackay model           :  0.945 
       Octanol/air (Koa) model:  0.984 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.2237 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.978 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.915 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.704E+005
      Log Koc:  5.231 

 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 = 1.801 (BCF = 63.28)
       log Kow used: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.821E+007  hours   (3.259E+006 days)
    Half-Life from Model Lake : 8.532E+008  hours   (3.555E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               8.47  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.33  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       0.000848        1.96         1000       
   Water     9.85            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.453           1.3e+004     0          
     Persistence Time: 2.74e+003 hr

    Click to predict properties on the Chemicalize site


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