ChemSpider 2D Image | 1-(2,3-Dimethylphenyl)-4-(mesitylsulfonyl)piperazine | C21H28N2O2S

1-(2,3-Dimethylphenyl)-4-(mesitylsulfonyl)piperazine

  • Molecular FormulaC21H28N2O2S
  • Average mass372.524 Da
  • Monoisotopic mass372.187134 Da
  • ChemSpider ID1127926

More details:

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

1-(2,3-Dimethylphenyl)-4-(mesitylsulfonyl)piperazin [German] [ACD/IUPAC Name]
1-(2,3-Dimethylphenyl)-4-(mesitylsulfonyl)piperazine [ACD/IUPAC Name]
1-(2,3-Diméthylphényl)-4-(mésitylsulfonyl)pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-(2,3-dimethylphenyl)-4-[(2,4,6-trimethylphenyl)sulfonyl]- [ACD/Index Name]
1-(2,3-dimethylphenyl)-4-(2,4,6-trimethylbenzenesulfonyl)piperazine
1-(2,3-Dimethyl-phenyl)-4-(2,4,6-trimethyl-benzenesulfonyl)-piperazine
1-(2,3-dimethylphenyl)-4-(2,4,6-trimethylphenyl)sulfonylpiperazine
1-(2,3-dimethylphenyl)-4-[(2,4,6-trimethylphenyl)sulfonyl]piperazine
349624-16-4 [RN]
4-(2,3-dimethylphenyl)-1-[(2,4,6-trimethylphenyl)sulfonyl]piperazine
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 544.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.3±3.0 kJ/mol
    Flash Point: 283.1±32.9 °C
    Index of Refraction: 1.585
    Molar Refractivity: 107.6±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.02
    ACD/LogD (pH 5.5): 4.59
    ACD/BCF (pH 5.5): 1505.97
    ACD/KOC (pH 5.5): 5238.34
    ACD/LogD (pH 7.4): 4.93
    ACD/BCF (pH 7.4): 3257.61
    ACD/KOC (pH 7.4): 11331.21
    Polar Surface Area: 49 Å2
    Polarizability: 42.7±0.5 10-24cm3
    Surface Tension: 44.9±3.0 dyne/cm
    Molar Volume: 321.4±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) =  5.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.59E-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):  0.09069
       log Kow used: 5.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2955 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.27E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.481E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.50  (KowWin est)
  Log Kaw used:  -7.032  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.532
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6383
   Biowin2 (Non-Linear Model)     :   0.1654
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7469  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6796  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1537
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0548
 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  ): 12.532
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.543 
       Octanol/air (Koa) model:  0.836 
   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 = 243.4161 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    :  8.782E+004
      Log Koc:  4.944 

 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 = 3.536 (BCF = 3432)
       log Kow used: 5.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.27E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.978E+005  hours   (2.074E+004 days)
    Half-Life from Model Lake : 5.431E+006  hours   (2.263E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              88.28  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.54  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       0.00613         1.05         1000       
   Water     2.7             4.32e+003    1000       
   Soil      60.2            8.64e+003    1000       
   Sediment  37.1            3.89e+004    0          
     Persistence Time: 7.44e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement