ChemSpider 2D Image | 1-[(3,4-Dimethylphenyl)sulfonyl]-4-phenylpiperazine | C18H22N2O2S

1-[(3,4-Dimethylphenyl)sulfonyl]-4-phenylpiperazine

  • Molecular FormulaC18H22N2O2S
  • Average mass330.444 Da
  • Monoisotopic mass330.140198 Da
  • ChemSpider ID687369

More details:

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

1-(3,4-Dimethyl-benzenesulfonyl)-4-phenyl-piperazine
1-[(3,4-Dimethylphenyl)sulfonyl]-4-phenylpiperazin [German] [ACD/IUPAC Name]
1-[(3,4-Dimethylphenyl)sulfonyl]-4-phenylpiperazine [ACD/IUPAC Name]
1-[(3,4-Diméthylphényl)sulfonyl]-4-phénylpipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-[(3,4-dimethylphenyl)sulfonyl]-4-phenyl- [ACD/Index Name]
1-(3,4-dimethylphenyl)sulfonyl-4-phenylpiperazine
MFCD01173117

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

BAS 00804379 [DBID]
BIM-0033369.P001 [DBID]
CBMicro_033414 [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: 504.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.4±3.0 kJ/mol
    Flash Point: 258.8±32.9 °C
    Index of Refraction: 1.604
    Molar Refractivity: 93.8±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.64
    ACD/LogD (pH 5.5): 3.65
    ACD/BCF (pH 5.5): 330.58
    ACD/KOC (pH 5.5): 2078.13
    ACD/LogD (pH 7.4): 3.74
    ACD/BCF (pH 7.4): 410.93
    ACD/KOC (pH 7.4): 2583.17
    Polar Surface Area: 49 Å2
    Polarizability: 37.2±0.5 10-24cm3
    Surface Tension: 47.9±3.0 dyne/cm
    Molar Volume: 272.6±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.31E-009  (Modified Grain method)
    Subcooled liquid VP: 3.09E-007 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):  4.112
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.876 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.615E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -7.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.021
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6224
   Biowin2 (Non-Linear Model)     :   0.2782
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0864  (months      )
   Biowin4 (Primary Survey Model) :   2.9508  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1282
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0076
 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):  4.12E-005 Pa (3.09E-007 mm Hg)
  Log Koa (Koawin est  ): 11.021
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0728 
       Octanol/air (Koa) model:  0.0258 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.725 
       Mackay model           :  0.853 
       Octanol/air (Koa) model:  0.673 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 190.8970 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.672 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.789 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.943E+004
      Log Koc:  4.289 

 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 = 2.271 (BCF = 186.8)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.298E+005  hours   (2.624E+004 days)
    Half-Life from Model Lake :  6.87E+006  hours   (2.863E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       0.0183          1.34         1000       
   Water     11.1            1.44e+003    1000       
   Soil      86.5            2.88e+003    1000       
   Sediment  2.35            1.3e+004     0          
     Persistence Time: 2.13e+003 hr

    Click to predict properties on the Chemicalize site


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