ChemSpider 2D Image | 1-[(3,4-Dimethylphenyl)sulfonyl]-4-[4-(2-methyl-2-propanyl)benzyl]piperazine | C23H32N2O2S

1-[(3,4-Dimethylphenyl)sulfonyl]-4-[4-(2-methyl-2-propanyl)benzyl]piperazine

  • Molecular FormulaC23H32N2O2S
  • Average mass400.577 Da
  • Monoisotopic mass400.218445 Da
  • ChemSpider ID12599265

More details:

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

1-[(3,4-Dimethylphenyl)sulfonyl]-4-[4-(2-methyl-2-propanyl)benzyl]piperazin [German] [ACD/IUPAC Name]
1-[(3,4-Dimethylphenyl)sulfonyl]-4-[4-(2-methyl-2-propanyl)benzyl]piperazine [ACD/IUPAC Name]
1-[(3,4-Diméthylphényl)sulfonyl]-4-[4-(2-méthyl-2-propanyl)benzyl]pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-[[4-(1,1-dimethylethyl)phenyl]methyl]-4-[(3,4-dimethylphenyl)sulfonyl]- [ACD/Index Name]
1-(4-tert-Butyl-benzyl)-4-(3,4-dimethyl-benzenesulfonyl)-piperazine
1-(4-tert-butylbenzyl)-4-[(3,4-dimethylphenyl)sulfonyl]piperazine
MFCD07626022

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

Density: 1.1±0.1 g/cm3
Boiling Point: 522.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.6±3.0 kJ/mol
Flash Point: 270.0±32.9 °C
Index of Refraction: 1.576
Molar Refractivity: 116.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.68
ACD/LogD (pH 5.5): 5.02
ACD/BCF (pH 5.5): 3314.76
ACD/KOC (pH 5.5): 9611.55
ACD/LogD (pH 7.4): 5.29
ACD/BCF (pH 7.4): 6203.65
ACD/KOC (pH 7.4): 17988.24
Polar Surface Area: 49 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 353.4±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) =  5.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.01E-010  (Modified Grain method)
    Subcooled liquid VP: 2.11E-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):  0.8445
       log Kow used: 5.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.30572 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.255E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.34  (KowWin est)
  Log Kaw used:  -8.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.552
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2770
   Biowin2 (Non-Linear Model)     :   0.0042
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6973  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6913  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3319
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7107
 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):  2.81E-006 Pa (2.11E-008 mm Hg)
  Log Koa (Koawin est  ): 13.552
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07 
       Octanol/air (Koa) model:  8.75 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.975 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.3427 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.024 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.126E+006
      Log Koc:  6.052 

 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 = 3.415 (BCF = 2600)
       log Kow used: 5.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.812E+006  hours   (3.255E+005 days)
    Half-Life from Model Lake : 8.522E+007  hours   (3.551E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              85.90  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.17  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       0.00615         2.05         1000       
   Water     2.71            4.32e+003    1000       
   Soil      70.1            8.64e+003    1000       
   Sediment  27.2            3.89e+004    0          
     Persistence Time: 8.37e+003 hr

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