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Search term: MF = 'C_{20}H_{26}N_{2}O_{8}S_{2}'
ChemSpider 2D Image | 1,4-Bis[(3,4-dimethoxyphenyl)sulfonyl]piperazine | C20H26N2O8S2

1,4-Bis[(3,4-dimethoxyphenyl)sulfonyl]piperazine

  • Molecular FormulaC20H26N2O8S2
  • Average mass486.559 Da
  • Monoisotopic mass486.113068 Da
  • ChemSpider ID941305

More details:

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

1,4-Bis-(3,4-dimethoxy-benzenesulfonyl)-piperazine
1,4-Bis[(3,4-dimethoxyphenyl)sulfonyl]piperazin [German] [ACD/IUPAC Name]
1,4-Bis[(3,4-dimethoxyphenyl)sulfonyl]piperazine [ACD/IUPAC Name]
1,4-Bis[(3,4-diméthoxyphényl)sulfonyl]pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1,4-bis[(3,4-dimethoxyphenyl)sulfonyl]- [ACD/Index Name]
324776-62-7 [RN]
AC1LL5UL
AGN-PC-0K0KZL
AKOS000596096
Ambcb5548637
More...

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

BAS 00521405 [DBID]
ZINC00831031 [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: 643.9±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.0±3.0 kJ/mol
    Flash Point: 343.2±34.3 °C
    Index of Refraction: 1.576
    Molar Refractivity: 118.8±0.4 cm3
    #H bond acceptors: 10
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 4.42
    ACD/LogD (pH 5.5): 2.88
    ACD/BCF (pH 5.5): 91.21
    ACD/KOC (pH 5.5): 880.23
    ACD/LogD (pH 7.4): 2.88
    ACD/BCF (pH 7.4): 91.21
    ACD/KOC (pH 7.4): 880.23
    Polar Surface Area: 128 Å2
    Polarizability: 47.1±0.5 10-24cm3
    Surface Tension: 50.0±3.0 dyne/cm
    Molar Volume: 359.1±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) =  0.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  611.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.55E-014  (Modified Grain method)
    Subcooled liquid VP: 3.64E-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):  139.9
       log Kow used: 0.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.471 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-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.913E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.93  (KowWin est)
  Log Kaw used:  -13.783  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.713
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0435
   Biowin2 (Non-Linear Model)     :   0.9939
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8915  (months      )
   Biowin4 (Primary Survey Model) :   3.4542  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1754
   Biowin6 (MITI Non-Linear Model):   0.0111
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1772
 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):  4.85E-009 Pa (3.64E-011 mm Hg)
  Log Koa (Koawin est  ): 14.713
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  618 
       Octanol/air (Koa) model:  127 
   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 =  54.0082 E-12 cm3/molecule-sec
      Half-Life =     0.198 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.377 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    :  1.296E+005
      Log Koc:  5.113 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.93 (estimated)

 Volatilization from Water:
    Henry LC:  4.03E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.205E+012  hours   (1.335E+011 days)
    Half-Life from Model Lake : 3.496E+013  hours   (1.457E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.000193        4.75         1000       
   Water     44              1.44e+003    1000       
   Soil      55.9            2.88e+003    1000       
   Sediment  0.093           1.3e+004     0          
     Persistence Time: 1.27e+003 hr

    Click to predict properties on the Chemicalize site


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