ChemSpider 2D Image | 1-[4-(4-Nitro-benzenesulfonyl)-piperazin-1-yl]-2-p-tolyloxy-ethanone | C19H21N3O6S

1-[4-(4-Nitro-benzenesulfonyl)-piperazin-1-yl]-2-p-tolyloxy-ethanone

  • Molecular FormulaC19H21N3O6S
  • Average mass419.452 Da
  • Monoisotopic mass419.115112 Da
  • ChemSpider ID976873

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

1-[4-(4-Nitro-benzenesulfonyl)-piperazin-1-yl]-2-p-tolyloxy-ethanone
2-(4-Methylphenoxy)-1-{4-[(4-nitrophenyl)sulfonyl]-1-piperazinyl}ethanon [German] [ACD/IUPAC Name]
2-(4-Methylphenoxy)-1-{4-[(4-nitrophenyl)sulfonyl]-1-piperazinyl}ethanone [ACD/IUPAC Name]
2-(4-Méthylphénoxy)-1-{4-[(4-nitrophényl)sulfonyl]-1-pipérazinyl}éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-(4-methylphenoxy)-1-[4-[(4-nitrophenyl)sulfonyl]-1-piperazinyl]- [ACD/Index Name]
1-[(4-methylphenoxy)acetyl]-4-[(4-nitrophenyl)sulfonyl]piperazine
2-(4-METHYLPHENOXY)-1-[4-(4-NITROBENZENESULFONYL)PIPERAZIN-1-YL]ETHAN-1-ONE
2-(4-METHYLPHENOXY)-1-[4-(4-NITROBENZENESULFONYL)PIPERAZIN-1-YL]ETHANONE
2-(4-methylphenoxy)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
2-(4-methylphenoxy)-1-{4-[(4-nitrophenyl)sulfonyl]piperazin-1-yl}ethanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03152824 [DBID]
ZINC00899643 [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: 651.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.0±3.0 kJ/mol
    Flash Point: 348.0±34.3 °C
    Index of Refraction: 1.618
    Molar Refractivity: 106.3±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.91
    ACD/LogD (pH 5.5): 2.78
    ACD/BCF (pH 5.5): 76.32
    ACD/KOC (pH 5.5): 774.79
    ACD/LogD (pH 7.4): 2.78
    ACD/BCF (pH 7.4): 76.32
    ACD/KOC (pH 7.4): 774.79
    Polar Surface Area: 121 Å2
    Polarizability: 42.1±0.5 10-24cm3
    Surface Tension: 59.0±3.0 dyne/cm
    Molar Volume: 303.6±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) =  1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.72E-013  (Modified Grain method)
    Subcooled liquid VP: 2.66E-010 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):  32.39
       log Kow used: 1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.662 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.656E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (KowWin est)
  Log Kaw used:  -14.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.044
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6395
   Biowin2 (Non-Linear Model)     :   0.5151
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9155  (months      )
   Biowin4 (Primary Survey Model) :   3.3482  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1659
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3571
 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):  3.55E-008 Pa (2.66E-010 mm Hg)
  Log Koa (Koawin est  ): 16.044
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  84.6 
       Octanol/air (Koa) model:  2.72E+003 
   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 =  76.6104 E-12 cm3/molecule-sec
      Half-Life =     0.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.675 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    :  2.895E+004
      Log Koc:  4.462 

 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 = 0.621 (BCF = 4.174)
       log Kow used: 1.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.034E+013  hours   (4.307E+011 days)
    Half-Life from Model Lake : 1.128E+014  hours   (4.699E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       5.38e-006       3.35         1000       
   Water     29.6            1.44e+003    1000       
   Soil      70.3            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.65e+003 hr

    Click to predict properties on the Chemicalize site


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