ChemSpider 2D Image | 1-Mesityl-4-(1-piperidinylsulfonyl)piperazine | C18H29N3O2S

1-Mesityl-4-(1-piperidinylsulfonyl)piperazine

  • Molecular FormulaC18H29N3O2S
  • Average mass351.507 Da
  • Monoisotopic mass351.198059 Da
  • ChemSpider ID4966146

More details:

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

1-Mesityl-4-(1-piperidinylsulfonyl)piperazin [German] [ACD/IUPAC Name]
1-Mesityl-4-(1-piperidinylsulfonyl)piperazine [ACD/IUPAC Name]
1-Mésityl-4-(1-pipéridinylsulfonyl)pipérazine [French] [ACD/IUPAC Name]
1-Mesityl-4-(piperidin-1-ylsulfonyl)piperazine
Piperazine, 1-(1-piperidinylsulfonyl)-4-(2,4,6-trimethylphenyl)- [ACD/Index Name]
1-(piperidine-1-sulfonyl)-4-(2,4,6-trimethylphenyl)piperazine
1-piperidin-1-ylsulfonyl-4-(2,4,6-trimethylphenyl)piperazine
825608-14-8 [RN]
AC1O5URR
AGN-PC-0LTUFU
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-124/43238091 [DBID]
ZINC04335358 [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: 520.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.3±3.0 kJ/mol
    Flash Point: 268.4±30.1 °C
    Index of Refraction: 1.605
    Molar Refractivity: 98.7±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.91
    ACD/LogD (pH 5.5): 1.13
    ACD/BCF (pH 5.5): 2.08
    ACD/KOC (pH 5.5): 25.19
    ACD/LogD (pH 7.4): 2.33
    ACD/BCF (pH 7.4): 32.80
    ACD/KOC (pH 7.4): 397.25
    Polar Surface Area: 52 Å2
    Polarizability: 39.1±0.5 10-24cm3
    Surface Tension: 54.6±5.0 dyne/cm
    Molar Volume: 286.5±5.0 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) =  4.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.13E-009  (Modified Grain method)
    Subcooled liquid VP: 2E-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):  1.334
       log Kow used: 4.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  149.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.01E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.085E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.28  (KowWin est)
  Log Kaw used:  -7.543  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.823
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5390
   Biowin2 (Non-Linear Model)     :   0.0777
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9430  (months      )
   Biowin4 (Primary Survey Model) :   2.8470  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1001
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6251
 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):  2.67E-005 Pa (2E-007 mm Hg)
  Log Koa (Koawin est  ): 11.823
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.112 
       Octanol/air (Koa) model:  0.163 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.803 
       Mackay model           :  0.9 
       Octanol/air (Koa) model:  0.929 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.5868 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.022 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.851 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.813E+004
      Log Koc:  4.258 

 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 = 2.598 (BCF = 396.3)
       log Kow used: 4.28 (estimated)

 Volatilization from Water:
    Henry LC:  7.01E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.566E+006  hours   (6.525E+004 days)
    Half-Life from Model Lake : 1.708E+007  hours   (7.118E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              44.19  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.76  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       0.015           2.04         1000       
   Water     9.35            1.44e+003    1000       
   Soil      85.1            2.88e+003    1000       
   Sediment  5.51            1.3e+004     0          
     Persistence Time: 2.5e+003 hr

    Click to predict properties on the Chemicalize site


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