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Search term: MF = 'C_{24}H_{34}N_{2}O_{4}S_{2}'
ChemSpider 2D Image | 1,4-Bis{[4-(2-methyl-2-propanyl)phenyl]sulfonyl}piperazine | C24H34N2O4S2

1,4-Bis{[4-(2-methyl-2-propanyl)phenyl]sulfonyl}piperazine

  • Molecular FormulaC24H34N2O4S2
  • Average mass478.668 Da
  • Monoisotopic mass478.195984 Da
  • ChemSpider ID11119909

More details:

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

1,4-Bis{[4-(2-methyl-2-propanyl)phenyl]sulfonyl}piperazin [German] [ACD/IUPAC Name]
1,4-Bis{[4-(2-methyl-2-propanyl)phenyl]sulfonyl}piperazine [ACD/IUPAC Name]
1,4-Bis{[4-(2-méthyl-2-propanyl)phényl]sulfonyl}pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1,4-bis[[4-(1,1-dimethylethyl)phenyl]sulfonyl]- [ACD/Index Name]
1,4-bis(4-tert-butylbenzenesulfonyl)piperazine
889255-28-1 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 594.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.6±3.0 kJ/mol
Flash Point: 313.3±32.9 °C
Index of Refraction: 1.572
Molar Refractivity: 130.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.23
ACD/LogD (pH 5.5): 5.73
ACD/BCF (pH 5.5): 13245.85
ACD/KOC (pH 5.5): 31057.98
ACD/LogD (pH 7.4): 5.73
ACD/BCF (pH 7.4): 13245.85
ACD/KOC (pH 7.4): 31057.98
Polar Surface Area: 92 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 45.5±3.0 dyne/cm
Molar Volume: 396.5±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) =  5.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  586.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.34E-013  (Modified Grain method)
    Subcooled liquid VP: 1.63E-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):  0.02131
       log Kow used: 5.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.016026 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.20E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.578E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.46  (KowWin est)
  Log Kaw used:  -8.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.506
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1518
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7171  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8503  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4295
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5533
 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):  2.17E-008 Pa (1.63E-010 mm Hg)
  Log Koa (Koawin est  ): 13.506
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  138 
       Octanol/air (Koa) model:  7.87 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.5766 E-12 cm3/molecule-sec
      Half-Life =     0.235 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.816 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    :  1.277E+006
      Log Koc:  6.106 

 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 = 3.504 (BCF = 3193)
       log Kow used: 5.46 (estimated)

 Volatilization from Water:
    Henry LC:  2.2E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.822E+006  hours   (2.426E+005 days)
    Half-Life from Model Lake : 6.352E+007  hours   (2.647E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              87.76  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.01  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       0.0263          5.63         1000       
   Water     2.69            4.32e+003    1000       
   Soil      63              8.64e+003    1000       
   Sediment  34.3            3.89e+004    0          
     Persistence Time: 7.71e+003 hr

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