ChemSpider 2D Image | 2-Methyl-1,4-bis[(4-methylphenyl)sulfonyl]piperazine | C19H24N2O4S2

2-Methyl-1,4-bis[(4-methylphenyl)sulfonyl]piperazine

  • Molecular FormulaC19H24N2O4S2
  • Average mass408.535 Da
  • Monoisotopic mass408.117737 Da
  • ChemSpider ID2905584

More details:

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

2-Methyl-1,4-bis[(4-methylphenyl)sulfonyl]piperazin [German] [ACD/IUPAC Name]
2-Methyl-1,4-bis[(4-methylphenyl)sulfonyl]piperazine [ACD/IUPAC Name]
2-Méthyl-1,4-bis[(4-méthylphényl)sulfonyl]pipérazine [French] [ACD/IUPAC Name]
Piperazine, 2-methyl-1,4-bis[(4-methylphenyl)sulfonyl]- [ACD/Index Name]
1,4-bis[(4-methylphenyl)sulfonyl]-2-methylpiperazine
102009-13-2 [RN]
2-methyl-1,4-bis(4-methylbenzenesulfonyl)piperazine
2-methyl-1,4-bis-(4-methylphenyl)sulfonylpiperazine
2-methyl-1,4-ditosylpiperazine

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

AP-263/13384365 [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: 567.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.2±3.0 kJ/mol
    Flash Point: 297.1±32.9 °C
    Index of Refraction: 1.595
    Molar Refractivity: 107.2±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.27
    ACD/LogD (pH 5.5): 3.73
    ACD/BCF (pH 5.5): 405.48
    ACD/KOC (pH 5.5): 2560.87
    ACD/LogD (pH 7.4): 3.73
    ACD/BCF (pH 7.4): 405.48
    ACD/KOC (pH 7.4): 2560.87
    Polar Surface Area: 92 Å2
    Polarizability: 42.5±0.5 10-24cm3
    Surface Tension: 48.9±3.0 dyne/cm
    Molar Volume: 315.6±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) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.57E-012  (Modified Grain method)
    Subcooled liquid VP: 1.59E-009 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):  5.499
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1398 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.32E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.377E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -8.663  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.813
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6624
   Biowin2 (Non-Linear Model)     :   0.1627
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1467  (months      )
   Biowin4 (Primary Survey Model) :   3.1213  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2825
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0711
 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):  2.12E-007 Pa (1.59E-009 mm Hg)
  Log Koa (Koawin est  ): 11.813
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.2 
       Octanol/air (Koa) model:  0.16 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.927 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.8596 E-12 cm3/molecule-sec
      Half-Life =     0.188 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.257 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    :  1.087E+005
      Log Koc:  5.036 

 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 = 1.728 (BCF = 53.45)
       log Kow used: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  5.32E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.224E+007  hours   (9.268E+005 days)
    Half-Life from Model Lake : 2.427E+008  hours   (1.011E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               7.19  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.05  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       0.0698          4.51         1000       
   Water     13              1.44e+003    1000       
   Soil      86.5            2.88e+003    1000       
   Sediment  0.466           1.3e+004     0          
     Persistence Time: 1.94e+003 hr

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