ChemSpider 2D Image | 4-Methoxy-N-{2-[(4-phenyl-1-piperazinyl)carbonyl]phenyl}benzenesulfonamide | C24H25N3O4S

4-Methoxy-N-{2-[(4-phenyl-1-piperazinyl)carbonyl]phenyl}benzenesulfonamide

  • Molecular FormulaC24H25N3O4S
  • Average mass451.538 Da
  • Monoisotopic mass451.156586 Da
  • ChemSpider ID2264598

More details:

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

4-Methoxy-N-{2-[(4-phenyl-1-piperazinyl)carbonyl]phenyl}benzenesulfonamide [ACD/IUPAC Name]
4-Méthoxy-N-{2-[(4-phényl-1-pipérazinyl)carbonyl]phényl}benzènesulfonamide [French] [ACD/IUPAC Name]
4-Methoxy-N-{2-[(4-phenyl-1-piperazinyl)carbonyl]phenyl}benzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 4-methoxy-N-[2-[(4-phenyl-1-piperazinyl)carbonyl]phenyl]- [ACD/Index Name]
2-{[(4-methoxyphenyl)sulfonyl]amino}phenyl 4-phenylpiperazinyl ketone
4-methoxy-N-(2-(4-phenylpiperazine-1-carbonyl)phenyl)benzenesulfonamide
4-METHOXY-N-[2-(4-PHENYLPIPERAZINE-1-CARBONYL)PHENYL]BENZENE-1-SULFONAMIDE
4-methoxy-N-[2-(4-phenylpiperazine-1-carbonyl)phenyl]benzenesulfonamide
4-Methoxy-N-[2-(4-phenyl-piperazine-1-carbonyl)-phenyl]-benzenesulfonamide
4-methoxy-N-{2-[(4-phenylpiperazin-1-yl)carbonyl]phenyl}benzenesulfonamide
More...

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 658.2±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.9±3.0 kJ/mol
    Flash Point: 351.9±34.3 °C
    Index of Refraction: 1.643
    Molar Refractivity: 124.0±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.64
    ACD/LogD (pH 5.5): 3.78
    ACD/BCF (pH 5.5): 436.95
    ACD/KOC (pH 5.5): 2695.32
    ACD/LogD (pH 7.4): 3.63
    ACD/BCF (pH 7.4): 314.54
    ACD/KOC (pH 7.4): 1940.25
    Polar Surface Area: 87 Å2
    Polarizability: 49.2±0.5 10-24cm3
    Surface Tension: 57.6±3.0 dyne/cm
    Molar Volume: 342.9±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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  617.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.76E-014  (Modified Grain method)
    Subcooled liquid VP: 2.63E-011 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):  2.887
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13018 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.185E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -15.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.289
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7975
   Biowin2 (Non-Linear Model)     :   0.7526
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8562  (months      )
   Biowin4 (Primary Survey Model) :   3.1957  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2080
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2107
 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):  3.51E-009 Pa (2.63E-011 mm Hg)
  Log Koa (Koawin est  ): 18.289
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  856 
       Octanol/air (Koa) model:  4.78E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 236.6569 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.542 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.839E+004
      Log Koc:  4.835 

 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 = 1.737 (BCF = 54.6)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.689E+013  hours   (2.787E+012 days)
    Half-Life from Model Lake : 7.297E+014  hours   (3.04E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               7.42  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.29  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       5.8e-006        1.08         1000       
   Water     10              1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.378           1.3e+004     0          
     Persistence Time: 2.74e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement