ChemSpider 2D Image | 1-(4-methoxybenzenesulfonyl)-4-phenylpiperazine | C17H20N2O3S

1-(4-methoxybenzenesulfonyl)-4-phenylpiperazine

  • Molecular FormulaC17H20N2O3S
  • Average mass332.417 Da
  • Monoisotopic mass332.119476 Da
  • ChemSpider ID661275

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

1-(4-methoxybenzenesulfonyl)-4-phenylpiperazine
1-(4-Methoxy-benzenesulfonyl)-4-phenyl-piperazine
1-[(4-Methoxyphenyl)sulfonyl]-4-phenylpiperazin [German] [ACD/IUPAC Name]
1-[(4-Methoxyphenyl)sulfonyl]-4-phenylpiperazine [ACD/IUPAC Name]
1-[(4-Méthoxyphényl)sulfonyl]-4-phénylpipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-[(4-methoxyphenyl)sulfonyl]-4-phenyl- [ACD/Index Name]
1-(4-methoxyphenyl)sulfonyl-4-phenylpiperazine
1-[(4-methoxybenzene)sulfonyl]-4-phenylpiperazine
346691-64-3 [RN]
4-[(4-methoxyphenyl)sulfonyl]-1-phenylpiperazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/11164271 [DBID]
BAS 00501382 [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: 504.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.3±3.0 kJ/mol
    Flash Point: 258.6±32.9 °C
    Index of Refraction: 1.605
    Molar Refractivity: 90.9±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.23
    ACD/LogD (pH 5.5): 2.80
    ACD/BCF (pH 5.5): 75.36
    ACD/KOC (pH 5.5): 719.32
    ACD/LogD (pH 7.4): 2.90
    ACD/BCF (pH 7.4): 94.53
    ACD/KOC (pH 7.4): 902.24
    Polar Surface Area: 58 Å2
    Polarizability: 36.0±0.5 10-24cm3
    Surface Tension: 49.2±3.0 dyne/cm
    Molar Volume: 264.0±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) =  2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.15E-009  (Modified Grain method)
    Subcooled liquid VP: 3.01E-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):  29.37
       log Kow used: 2.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52.541 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.20E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.670E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (KowWin est)
  Log Kaw used:  -8.475  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.325
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6440
   Biowin2 (Non-Linear Model)     :   0.5282
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1737  (months      )
   Biowin4 (Primary Survey Model) :   3.1621  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0131
   Biowin6 (MITI Non-Linear Model):   0.0105
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2611
 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):  4.01E-005 Pa (3.01E-007 mm Hg)
  Log Koa (Koawin est  ): 11.325
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0748 
       Octanol/air (Koa) model:  0.0519 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.73 
       Mackay model           :  0.857 
       Octanol/air (Koa) model:  0.806 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 194.7180 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.659 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.793 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5165
      Log Koc:  3.713 

 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 = 1.491 (BCF = 30.95)
       log Kow used: 2.85 (estimated)

 Volatilization from Water:
    Henry LC:  8.2E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.302E+007  hours   (5.424E+005 days)
    Half-Life from Model Lake :  1.42E+008  hours   (5.917E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.48  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       0.00195         1.32         1000       
   Water     11.8            1.44e+003    1000       
   Soil      88              2.88e+003    1000       
   Sediment  0.209           1.3e+004     0          
     Persistence Time: 2.52e+003 hr

    Click to predict properties on the Chemicalize site


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