ChemSpider 2D Image | 1-[(4-Cyclohexylphenyl)sulfonyl]-4-(2,4-dimethylphenyl)piperazine | C24H32N2O2S

1-[(4-Cyclohexylphenyl)sulfonyl]-4-(2,4-dimethylphenyl)piperazine

  • Molecular FormulaC24H32N2O2S
  • Average mass412.588 Da
  • Monoisotopic mass412.218445 Da
  • ChemSpider ID859037

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

1-[(4-Cyclohexylphenyl)sulfonyl]-4-(2,4-dimethylphenyl)piperazin [German] [ACD/IUPAC Name]
1-[(4-Cyclohexylphenyl)sulfonyl]-4-(2,4-dimethylphenyl)piperazine [ACD/IUPAC Name]
1-[(4-Cyclohexylphényl)sulfonyl]-4-(2,4-diméthylphényl)pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-[(4-cyclohexylphenyl)sulfonyl]-4-(2,4-dimethylphenyl)- [ACD/Index Name]
1-((4-cyclohexylphenyl)sulfonyl)-4-(2,4-dimethylphenyl)piperazine
1-(4-cyclohexylbenzenesulfonyl)-4-(2,4-dimethylphenyl)piperazine
1-(4-cyclohexylphenyl)sulfonyl-4-(2,4-dimethylphenyl)piperazine
4-(2,4-dimethylphenyl)-1-[(4-cyclohexylphenyl)sulfonyl]piperazine
667893-00-7 [RN]
AC1LKILL
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-263/41946778 [DBID]
ZINC00644587 [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: 579.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.7±3.0 kJ/mol
    Flash Point: 304.4±32.9 °C
    Index of Refraction: 1.591
    Molar Refractivity: 119.5±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.16
    ACD/LogD (pH 5.5): 4.96
    ACD/BCF (pH 5.5): 2525.79
    ACD/KOC (pH 5.5): 6493.31
    ACD/LogD (pH 7.4): 5.53
    ACD/BCF (pH 7.4): 9253.05
    ACD/KOC (pH 7.4): 23787.77
    Polar Surface Area: 49 Å2
    Polarizability: 47.4±0.5 10-24cm3
    Surface Tension: 46.6±3.0 dyne/cm
    Molar Volume: 353.8±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) =  6.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.65E-011  (Modified Grain method)
    Subcooled liquid VP: 4E-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):  0.005091
       log Kow used: 6.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.050607 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.39E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.826E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.68  (KowWin est)
  Log Kaw used:  -6.858  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.538
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5099
   Biowin2 (Non-Linear Model)     :   0.0342
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8080  (months      )
   Biowin4 (Primary Survey Model) :   2.7589  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2919
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8118
 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):  5.33E-007 Pa (4E-009 mm Hg)
  Log Koa (Koawin est  ): 13.538
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.63 
       Octanol/air (Koa) model:  8.47 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 253.0084 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.507 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.34E+005
      Log Koc:  5.866 

 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 = 4.440 (BCF = 2.756e+004)
       log Kow used: 6.68 (estimated)

 Volatilization from Water:
    Henry LC:  3.39E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.508E+005  hours   (1.462E+004 days)
    Half-Life from Model Lake : 3.827E+006  hours   (1.595E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.64  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.86  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       0.0102          1.01         1000       
   Water     1.76            1.44e+003    1000       
   Soil      32.1            2.88e+003    1000       
   Sediment  66.1            1.3e+004     0          
     Persistence Time: 4.49e+003 hr

    Click to predict properties on the Chemicalize site


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