ChemSpider 2D Image | (3-Methyl-piperidin-1-yl)-[1-(toluene-4-sulfonyl)-piperidin-4-yl]-methanone | C19H28N2O3S

(3-Methyl-piperidin-1-yl)-[1-(toluene-4-sulfonyl)-piperidin-4-yl]-methanone

  • Molecular FormulaC19H28N2O3S
  • Average mass364.502 Da
  • Monoisotopic mass364.182068 Da
  • ChemSpider ID2361745

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

(3-Methyl-piperidin-1-yl)-[1-(toluene-4-sulfonyl)-piperidin-4-yl]-methanone
{1-[(4-Methylphenyl)sulfonyl]-4-piperidinyl}(3-methyl-1-piperidinyl)methanon [German] [ACD/IUPAC Name]
{1-[(4-Methylphenyl)sulfonyl]-4-piperidinyl}(3-methyl-1-piperidinyl)methanone [ACD/IUPAC Name]
{1-[(4-Méthylphényl)sulfonyl]-4-pipéridinyl}(3-méthyl-1-pipéridinyl)méthanone [French] [ACD/IUPAC Name]
{1-[(4-Methylphenyl)sulfonyl]piperidin-4-yl}(3-methylpiperidin-1-yl)methanone
Methanone, [1-[(4-methylphenyl)sulfonyl]-4-piperidinyl](3-methyl-1-piperidinyl)- [ACD/Index Name]
(3-methylpiperidin-1-yl)(1-tosylpiperidin-4-yl)methanone
[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-[(3R)-3-methylpiperidin-1-yl]methanone
1-[(4-methylphenyl)sulfonyl](4-piperidyl) 3-methylpiperidyl ketone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/34464054 [DBID]
BAS 00439783 [DBID]
EU-0003568 [DBID]
IFLab1_001002 [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: 540.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.8±3.0 kJ/mol
    Flash Point: 280.4±32.9 °C
    Index of Refraction: 1.564
    Molar Refractivity: 99.5±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.47
    ACD/LogD (pH 5.5): 3.27
    ACD/BCF (pH 5.5): 178.69
    ACD/KOC (pH 5.5): 1424.50
    ACD/LogD (pH 7.4): 3.27
    ACD/BCF (pH 7.4): 178.69
    ACD/KOC (pH 7.4): 1424.50
    Polar Surface Area: 66 Å2
    Polarizability: 39.5±0.5 10-24cm3
    Surface Tension: 46.1±3.0 dyne/cm
    Molar Volume: 305.9±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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.18E-010  (Modified Grain method)
    Subcooled liquid VP: 3.07E-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):  7.065
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.649 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.32E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.159E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -10.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.363
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8388
   Biowin2 (Non-Linear Model)     :   0.7505
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2646  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4587  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0118
   Biowin6 (MITI Non-Linear Model):   0.0093
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4461
 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):  4.09E-006 Pa (3.07E-008 mm Hg)
  Log Koa (Koawin est  ): 13.363
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.733 
       Octanol/air (Koa) model:  5.66 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.964 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.1031 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.002 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.365E+004
      Log Koc:  4.730 

 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 = 1.874 (BCF = 74.85)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  2.32E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.818E+008  hours   (2.008E+007 days)
    Half-Life from Model Lake : 5.256E+009  hours   (2.19E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               9.87  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.72  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       0.000713        4.01         1000       
   Water     11.9            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.592           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

    Click to predict properties on the Chemicalize site


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