ChemSpider 2D Image | 1-[(4-tert-Butylphenyl)sulfonyl]-4-(2,5-dimethylphenyl)piperazine | C22H30N2O2S

1-[(4-tert-Butylphenyl)sulfonyl]-4-(2,5-dimethylphenyl)piperazine

  • Molecular FormulaC22H30N2O2S
  • Average mass386.551 Da
  • Monoisotopic mass386.202789 Da
  • ChemSpider ID1636624

More details:

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

1-(2,5-Dimethylphenyl)-4-{[4-(2-methyl-2-propanyl)phenyl]sulfonyl}piperazin [German] [ACD/IUPAC Name]
1-(2,5-Dimethylphenyl)-4-{[4-(2-methyl-2-propanyl)phenyl]sulfonyl}piperazine [ACD/IUPAC Name]
1-(2,5-Diméthylphényl)-4-{[4-(2-méthyl-2-propanyl)phényl]sulfonyl}pipérazine [French] [ACD/IUPAC Name]
1-[(4-tert-Butylphenyl)sulfonyl]-4-(2,5-dimethylphenyl)piperazine
Piperazine, 1-[[4-(1,1-dimethylethyl)phenyl]sulfonyl]-4-(2,5-dimethylphenyl)- [ACD/Index Name]
1-(4-tert-butylphenyl)sulfonyl-4-(2,5-dimethylphenyl)piperazine
1-{[4-(tert-butyl)phenyl]sulfonyl}-4-(2,5-dimethylphenyl)piperazine
693229-10-6 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 532.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.8±3.0 kJ/mol
Flash Point: 275.6±32.9 °C
Index of Refraction: 1.576
Molar Refractivity: 112.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.32
ACD/LogD (pH 5.5): 4.74
ACD/BCF (pH 5.5): 1952.55
ACD/KOC (pH 5.5): 6277.98
ACD/LogD (pH 7.4): 5.09
ACD/BCF (pH 7.4): 4294.26
ACD/KOC (pH 7.4): 13807.19
Polar Surface Area: 49 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 43.6±3.0 dyne/cm
Molar Volume: 339.3±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) =  5.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.58E-010  (Modified Grain method)
    Subcooled liquid VP: 4.14E-008 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):  0.04395
       log Kow used: 5.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2077 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.36E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.300E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.77  (KowWin est)
  Log Kaw used:  -6.749  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.519
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2837
   Biowin2 (Non-Linear Model)     :   0.0051
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7283  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7115  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2345
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7033
 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):  5.52E-006 Pa (4.14E-008 mm Hg)
  Log Koa (Koawin est  ): 12.519
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.543 
       Octanol/air (Koa) model:  0.811 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.952 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 243.5099 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.527 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.387E+005
      Log Koc:  5.142 

 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 = 3.742 (BCF = 5516)
       log Kow used: 5.77 (estimated)

 Volatilization from Water:
    Henry LC:  4.36E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.64E+005  hours   (1.1E+004 days)
    Half-Life from Model Lake :  2.88E+006  hours   (1.2E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              90.87  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.11  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       0.00561         1.05         1000       
   Water     2.01            4.32e+003    1000       
   Soil      52.9            8.64e+003    1000       
   Sediment  45.1            3.89e+004    0          
     Persistence Time: 8.32e+003 hr

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