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Search term: MF = 'C_{20}H_{24}N_{2}O_{6}S'
ChemSpider 2D Image | 2-(4-Methoxyphenoxy)-1-{4-[(4-methoxyphenyl)sulfonyl]-1-piperazinyl}ethanone | C20H24N2O6S

2-(4-Methoxyphenoxy)-1-{4-[(4-methoxyphenyl)sulfonyl]-1-piperazinyl}ethanone

  • Molecular FormulaC20H24N2O6S
  • Average mass420.479 Da
  • Monoisotopic mass420.135498 Da
  • ChemSpider ID1255298

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

2-(4-Methoxyphenoxy)-1-{4-[(4-methoxyphenyl)sulfonyl]-1-piperazinyl}ethanon [German] [ACD/IUPAC Name]
2-(4-Methoxyphenoxy)-1-{4-[(4-methoxyphenyl)sulfonyl]-1-piperazinyl}ethanone [ACD/IUPAC Name]
2-(4-Méthoxyphénoxy)-1-{4-[(4-méthoxyphényl)sulfonyl]-1-pipérazinyl}éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-(4-methoxyphenoxy)-1-[4-[(4-methoxyphenyl)sulfonyl]-1-piperazinyl]- [ACD/Index Name]
1-[(4-methoxyphenoxy)acetyl]-4-[(4-methoxyphenyl)sulfonyl]piperazine
1-[4-(4-METHOXYBENZENESULFONYL)PIPERAZIN-1-YL]-2-(4-METHOXYPHENOXY)ETHAN-1-ONE
1-[4-(4-Methoxy-benzenesulfonyl)-piperazin-1-yl]-2-(4-methoxy-phenoxy)-ethanone
1-[4-(4-METHOXYBENZENESULFONYL)PIPERAZIN-1-YL]-2-(4-METHOXYPHENOXY)ETHANONE
2-(4-methoxyphenoxy)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethanone
2-(4-methoxyphenoxy)-1-{4-[(4-methoxyphenyl)sulfonyl]piperazin-1-yl}ethanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ChemDiv3_001348 [DBID]
ZINC01457352 [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: 634.0±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.7±3.0 kJ/mol
    Flash Point: 337.2±34.3 °C
    Index of Refraction: 1.585
    Molar Refractivity: 108.4±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.74
    ACD/LogD (pH 5.5): 2.20
    ACD/BCF (pH 5.5): 27.89
    ACD/KOC (pH 5.5): 376.93
    ACD/LogD (pH 7.4): 2.20
    ACD/BCF (pH 7.4): 27.89
    ACD/KOC (pH 7.4): 376.93
    Polar Surface Area: 94 Å2
    Polarizability: 43.0±0.5 10-24cm3
    Surface Tension: 50.8±3.0 dyne/cm
    Molar Volume: 323.5±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) =  1.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.15E-012  (Modified Grain method)
    Subcooled liquid VP: 8.75E-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):  116.8
       log Kow used: 1.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40.08 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.35E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.966E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.51  (KowWin est)
  Log Kaw used:  -14.418  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.928
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1532
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0414  (months      )
   Biowin4 (Primary Survey Model) :   3.6779  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3684
   Biowin6 (MITI Non-Linear Model):   0.0844
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5744
 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):  1.17E-007 Pa (8.75E-010 mm Hg)
  Log Koa (Koawin est  ): 15.928
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  25.7 
       Octanol/air (Koa) model:  2.08E+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 =  74.9193 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.713 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.453E+004
      Log Koc:  4.538 

 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 = 0.464 (BCF = 2.911)
       log Kow used: 1.51 (estimated)

 Volatilization from Water:
    Henry LC:  9.35E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.284E+013  hours   (5.35E+011 days)
    Half-Life from Model Lake : 1.401E+014  hours   (5.836E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       1.38e-006       3.43         1000       
   Water     34.4            1.44e+003    1000       
   Soil      65.5            2.88e+003    1000       
   Sediment  0.0888          1.3e+004     0          
     Persistence Time: 1.5e+003 hr

    Click to predict properties on the Chemicalize site


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