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Search term: MF = 'C_{24}H_{34}N_{2}O_{4}S_{2}'
ChemSpider 2D Image | 1,4-Bis[(2,3,5,6-tetramethylphenyl)sulfonyl]piperazine | C24H34N2O4S2

1,4-Bis[(2,3,5,6-tetramethylphenyl)sulfonyl]piperazine

  • Molecular FormulaC24H34N2O4S2
  • Average mass478.668 Da
  • Monoisotopic mass478.195984 Da
  • ChemSpider ID1258941

More details:

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

1,4-Bis[(2,3,5,6-tetramethylphenyl)sulfonyl]piperazin [German] [ACD/IUPAC Name]
1,4-Bis[(2,3,5,6-tetramethylphenyl)sulfonyl]piperazine [ACD/IUPAC Name]
1,4-Bis[(2,3,5,6-tétraméthylphényl)sulfonyl]pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1,4-bis[(2,3,5,6-tetramethylphenyl)sulfonyl]- [ACD/Index Name]

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

ZINC01465776 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 657.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.8±3.0 kJ/mol
Flash Point: 351.4±34.3 °C
Index of Refraction: 1.577
Molar Refractivity: 130.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.54
ACD/LogD (pH 5.5): 5.57
ACD/BCF (pH 5.5): 10024.53
ACD/KOC (pH 5.5): 25441.98
ACD/LogD (pH 7.4): 5.57
ACD/BCF (pH 7.4): 10024.53
ACD/KOC (pH 7.4): 25441.98
Polar Surface Area: 92 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 46.4±3.0 dyne/cm
Molar Volume: 393.3±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) =  6.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  609.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.78E-014  (Modified Grain method)
    Subcooled liquid VP: 4.06E-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):  0.007092
       log Kow used: 6.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0031077 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.24E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.685E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.02  (KowWin est)
  Log Kaw used:  -8.529  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.549
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9570
   Biowin2 (Non-Linear Model)     :   0.6960
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5426  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6089  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2849
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8090
 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):  5.41E-009 Pa (4.06E-011 mm Hg)
  Log Koa (Koawin est  ): 14.549
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  554 
       Octanol/air (Koa) model:  86.9 
   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 =  52.3628 E-12 cm3/molecule-sec
      Half-Life =     0.204 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.451 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    :  1.4E+006
      Log Koc:  6.146 

 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 = 3.935 (BCF = 8609)
       log Kow used: 6.02 (estimated)

 Volatilization from Water:
    Henry LC:  7.24E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.769E+007  hours   (7.372E+005 days)
    Half-Life from Model Lake :  1.93E+008  hours   (8.042E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              92.24  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.47  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       0.0191          4.9          1000       
   Water     1.48            4.32e+003    1000       
   Soil      50              8.64e+003    1000       
   Sediment  48.5            3.89e+004    0          
     Persistence Time: 9.56e+003 hr

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