ChemSpider 2D Image | N-(4-{[4-(4-Nitrophenyl)-1-piperazinyl]acetyl}phenyl)benzenesulfonamide | C24H24N4O5S

N-(4-{[4-(4-Nitrophenyl)-1-piperazinyl]acetyl}phenyl)benzenesulfonamide

  • Molecular FormulaC24H24N4O5S
  • Average mass480.536 Da
  • Monoisotopic mass480.146729 Da
  • ChemSpider ID3632794

More details:

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

Benzenesulfonamide, N-[4-[2-[4-(4-nitrophenyl)-1-piperazinyl]acetyl]phenyl]- [ACD/Index Name]
N-(4-{[4-(4-Nitrophenyl)-1-piperazinyl]acetyl}phenyl)benzenesulfonamide [ACD/IUPAC Name]
N-(4-{[4-(4-Nitrophenyl)-1-piperazinyl]acetyl}phenyl)benzolsulfonamid [German] [ACD/IUPAC Name]
N-(4-{[4-(4-nitrophenyl)piperazin-1-yl]acetyl}phenyl)benzenesulfonamide
N-(4-{2-[4-(4-Nitrophényl)-1-pipérazinyl]acétyl}phényl)benzènesulfonamide [French] [ACD/IUPAC Name]
112632-96-9 [RN]
488096-79-3 [RN]
AC1NAUL0
AGN-PC-0LB1BL
AKOS000807194
More...

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 697.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 102.2±3.0 kJ/mol
    Flash Point: 375.7±34.3 °C
    Index of Refraction: 1.652
    Molar Refractivity: 128.3±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.72
    ACD/LogD (pH 5.5): 3.61
    ACD/BCF (pH 5.5): 322.28
    ACD/KOC (pH 5.5): 2130.50
    ACD/LogD (pH 7.4): 3.23
    ACD/BCF (pH 7.4): 132.30
    ACD/KOC (pH 7.4): 874.64
    Polar Surface Area: 124 Å2
    Polarizability: 50.9±0.5 10-24cm3
    Surface Tension: 61.8±3.0 dyne/cm
    Molar Volume: 350.7±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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  642.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.92E-015  (Modified Grain method)
    Subcooled liquid VP: 5.71E-012 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):  2.185
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.35705 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.581E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -15.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.145
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0619
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4576  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4527  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7218
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3961
 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):  7.61E-010 Pa (5.71E-012 mm Hg)
  Log Koa (Koawin est  ): 19.145
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.94E+003 
       Octanol/air (Koa) model:  3.43E+006 
   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 = 172.8706 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.742 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    :  1.32E+005
      Log Koc:  5.121 

 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 = 1.397 (BCF = 24.97)
       log Kow used: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.136E+014  hours   (4.732E+012 days)
    Half-Life from Model Lake : 1.239E+015  hours   (5.163E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              22.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.94  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       6.01e-006       1.48         1000       
   Water     4.27            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  1.1             3.89e+004    0          
     Persistence Time: 7.94e+003 hr

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