ChemSpider 2D Image | 1-(Benzylsulfonyl)-4-(3,4-dichlorophenyl)piperazine | C17H18Cl2N2O2S

1-(Benzylsulfonyl)-4-(3,4-dichlorophenyl)piperazine

  • Molecular FormulaC17H18Cl2N2O2S
  • Average mass385.308 Da
  • Monoisotopic mass384.046600 Da
  • ChemSpider ID4970719

More details:

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

1-(Benzylsulfonyl)-4-(3,4-dichlorophenyl)piperazine [ACD/IUPAC Name]
1-(Benzylsulfonyl)-4-(3,4-dichlorophényl)pipérazine [French] [ACD/IUPAC Name]
1-(Benzylsulfonyl)-4-(3,4-dichlorphenyl)piperazin [German] [ACD/IUPAC Name]
Piperazine, 1-(3,4-dichlorophenyl)-4-[(phenylmethyl)sulfonyl]- [ACD/Index Name]
1-(3,4-dichlorophenyl)-4-[benzylsulfonyl]piperazine
1-(3,4-Dichloro-phenyl)-4-phenylmethanesulfonyl-piperazine
1-benzylsulfonyl-4-(3,4-dichlorophenyl)piperazine
MFCD05086190

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

ZINC06715316 [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: 561.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.4±3.0 kJ/mol
    Flash Point: 293.4±32.9 °C
    Index of Refraction: 1.660
    Molar Refractivity: 98.8±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.37
    ACD/LogD (pH 5.5): 4.44
    ACD/BCF (pH 5.5): 1397.48
    ACD/KOC (pH 5.5): 6203.40
    ACD/LogD (pH 7.4): 4.44
    ACD/BCF (pH 7.4): 1402.05
    ACD/KOC (pH 7.4): 6223.68
    Polar Surface Area: 49 Å2
    Polarizability: 39.2±0.5 10-24cm3
    Surface Tension: 63.3±5.0 dyne/cm
    Molar Volume: 267.6±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) =  4.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.67E-010  (Modified Grain method)
    Subcooled liquid VP: 6.98E-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):  0.7761
       log Kow used: 4.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.954 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.07E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.664E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.32  (KowWin est)
  Log Kaw used:  -7.901  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.221
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1221
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7017  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6780  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4177
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0760
 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):  9.31E-006 Pa (6.98E-008 mm Hg)
  Log Koa (Koawin est  ): 12.221
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.322 
       Octanol/air (Koa) model:  0.408 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.921 
       Mackay model           :  0.963 
       Octanol/air (Koa) model:  0.97 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.9673 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.511 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.942 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.468E+004
      Log Koc:  4.540 

 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 = 2.624 (BCF = 420.9)
       log Kow used: 4.32 (estimated)

 Volatilization from Water:
    Henry LC:  3.07E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.744E+006  hours   (1.56E+005 days)
    Half-Life from Model Lake : 4.084E+007  hours   (1.702E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              46.35  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    45.90  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       0.00663         3.02         1000       
   Water     4.27            4.32e+003    1000       
   Soil      91.6            8.64e+003    1000       
   Sediment  4.17            3.89e+004    0          
     Persistence Time: 7.12e+003 hr

    Click to predict properties on the Chemicalize site


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