ChemSpider 2D Image | {4-[(4-Methoxyphenyl)sulfonyl]-1-piperazinyl}(4-nitrophenyl)methanone | C18H19N3O6S

{4-[(4-Methoxyphenyl)sulfonyl]-1-piperazinyl}(4-nitrophenyl)methanone

  • Molecular FormulaC18H19N3O6S
  • Average mass405.425 Da
  • Monoisotopic mass405.099457 Da
  • ChemSpider ID974438

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

[4-(4-Methoxy-benzenesulfonyl)-piperazin-1-yl]-(4-nitro-phenyl)-methanone
{4-[(4-Methoxyphenyl)sulfonyl]-1-piperazinyl}(4-nitrophenyl)methanon [German] [ACD/IUPAC Name]
{4-[(4-Methoxyphenyl)sulfonyl]-1-piperazinyl}(4-nitrophenyl)methanone [ACD/IUPAC Name]
{4-[(4-Méthoxyphényl)sulfonyl]-1-pipérazinyl}(4-nitrophényl)méthanone [French] [ACD/IUPAC Name]
Methanone, [4-[(4-methoxyphenyl)sulfonyl]-1-piperazinyl](4-nitrophenyl)- [ACD/Index Name]
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(4-nitrophenyl)methanone
{4-[(4-methoxyphenyl)sulfonyl]piperazin-1-yl}(4-nitrophenyl)methanone
1-(4-METHOXYBENZENESULFONYL)-4-(4-NITROBENZOYL)PIPERAZINE
1-[(4-methoxyphenyl)sulfonyl]-4-(4-nitrobenzoyl)piperazine
4-[(4-methoxyphenyl)sulfonyl]piperazinyl 4-nitrophenyl ketone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03050024 [DBID]
BIM-0001325.P001 [DBID]
CBMicro_001329 [DBID]
ZINC00893110 [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: 630.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.2±3.0 kJ/mol
    Flash Point: 335.1±34.3 °C
    Index of Refraction: 1.622
    Molar Refractivity: 101.7±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.09
    ACD/LogD (pH 5.5): 2.05
    ACD/BCF (pH 5.5): 21.31
    ACD/KOC (pH 5.5): 310.89
    ACD/LogD (pH 7.4): 2.05
    ACD/BCF (pH 7.4): 21.31
    ACD/KOC (pH 7.4): 310.89
    Polar Surface Area: 121 Å2
    Polarizability: 40.3±0.5 10-24cm3
    Surface Tension: 59.4±3.0 dyne/cm
    Molar Volume: 288.7±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) =  1.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.26E-012  (Modified Grain method)
    Subcooled liquid VP: 5.32E-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):  104.7
       log Kow used: 1.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.227 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.03E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.152E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.22  (KowWin est)
  Log Kaw used:  -14.783  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.003
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5916
   Biowin2 (Non-Linear Model)     :   0.4213
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0213  (months      )
   Biowin4 (Primary Survey Model) :   3.4370  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2147
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0909
 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):  7.09E-008 Pa (5.32E-010 mm Hg)
  Log Koa (Koawin est  ): 16.003
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  42.3 
       Octanol/air (Koa) model:  2.47E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.3708 E-12 cm3/molecule-sec
      Half-Life =     0.208 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.499 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    :  6859
      Log Koc:  3.836 

 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 = 0.240 (BCF = 1.737)
       log Kow used: 1.22 (estimated)

 Volatilization from Water:
    Henry LC:  4.03E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.925E+013  hours   (1.219E+012 days)
    Half-Life from Model Lake : 3.191E+014  hours   (1.33E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       1.11e-006       5            1000       
   Water     40.1            1.44e+003    1000       
   Soil      59.9            2.88e+003    1000       
   Sediment  0.0909          1.3e+004     0          
     Persistence Time: 1.36e+003 hr

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