ChemSpider 2D Image | {1-[(4-Methylphenyl)sulfonyl]-3-piperidinyl}(1-piperidinyl)methanone | C18H26N2O3S

{1-[(4-Methylphenyl)sulfonyl]-3-piperidinyl}(1-piperidinyl)methanone

  • Molecular FormulaC18H26N2O3S
  • Average mass350.476 Da
  • Monoisotopic mass350.166412 Da
  • ChemSpider ID2935262

More details:

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

{1-[(4-Methylphenyl)sulfonyl]-3-piperidinyl}(1-piperidinyl)methanon [German] [ACD/IUPAC Name]
{1-[(4-Methylphenyl)sulfonyl]-3-piperidinyl}(1-piperidinyl)methanone [ACD/IUPAC Name]
{1-[(4-Méthylphényl)sulfonyl]-3-pipéridinyl}(1-pipéridinyl)méthanone [French] [ACD/IUPAC Name]
Methanone, [1-[(4-methylphenyl)sulfonyl]-3-piperidinyl]-1-piperidinyl- [ACD/Index Name]
[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-piperidin-1-ylmethanone
{1-[(4-methylphenyl)sulfonyl]piperidin-3-yl}(piperidin-1-yl)methanone
1-[(4-methylphenyl)sulfonyl](3-piperidyl) piperidyl ketone
1-[(4-methylphenyl)sulfonyl]-3-(1-piperidinylcarbonyl)piperidine
380191-71-9 [RN]
Piperidin-1-yl-[1-(toluene-4-sulfonyl)-piperidin-3-yl]-methanone

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

EU-0049593 [DBID]
UNM000000694801 [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: 537.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.5±3.0 kJ/mol
    Flash Point: 279.0±32.9 °C
    Index of Refraction: 1.578
    Molar Refractivity: 94.9±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.04
    ACD/LogD (pH 5.5): 2.83
    ACD/BCF (pH 5.5): 83.09
    ACD/KOC (pH 5.5): 823.40
    ACD/LogD (pH 7.4): 2.83
    ACD/BCF (pH 7.4): 83.09
    ACD/KOC (pH 7.4): 823.40
    Polar Surface Area: 66 Å2
    Polarizability: 37.6±0.5 10-24cm3
    Surface Tension: 49.7±3.0 dyne/cm
    Molar Volume: 285.9±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) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.7E-010  (Modified Grain method)
    Subcooled liquid VP: 4.95E-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):  19.53
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  106.88 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.346E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -10.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.075
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8455
   Biowin2 (Non-Linear Model)     :   0.7859
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2956  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4790  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0604
   Biowin6 (MITI Non-Linear Model):   0.0195
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5260
 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):  6.6E-006 Pa (4.95E-008 mm Hg)
  Log Koa (Koawin est  ): 13.075
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.455 
       Octanol/air (Koa) model:  2.92 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.943 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.5387 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.555 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.312E+004
      Log Koc:  4.520 

 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 = 1.553 (BCF = 35.7)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.263E+008  hours   (2.61E+007 days)
    Half-Life from Model Lake : 6.833E+009  hours   (2.847E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.14  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.02  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       0.000344        3.11         1000       
   Water     13.1            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  0.257           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

    Click to predict properties on the Chemicalize site


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