ChemSpider 2D Image | {1-[(4-Methoxyphenyl)sulfonyl]-3-piperidinyl}(1-piperidinyl)methanone | C18H26N2O4S

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

  • Molecular FormulaC18H26N2O4S
  • Average mass366.475 Da
  • Monoisotopic mass366.161316 Da
  • ChemSpider ID2205012

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

{1-[(4-Methoxyphenyl)sulfonyl]-3-piperidinyl}(1-piperidinyl)methanon [German] [ACD/IUPAC Name]
{1-[(4-Methoxyphenyl)sulfonyl]-3-piperidinyl}(1-piperidinyl)methanone [ACD/IUPAC Name]
{1-[(4-Méthoxyphényl)sulfonyl]-3-pipéridinyl}(1-pipéridinyl)méthanone [French] [ACD/IUPAC Name]
Methanone, [1-[(4-methoxyphenyl)sulfonyl]-3-piperidinyl]-1-piperidinyl- [ACD/Index Name]
[(3R)-1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]-piperidin-1-ylmethanone
[1-(4-Methoxy-benzenesulfonyl)-piperidin-3-yl]-piperidin-1-yl-methanone
[1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]-piperidin-1-ylmethanone
{1-[(4-methoxyphenyl)sulfonyl]piperidin-3-yl}(piperidin-1-yl)methanone
1-(4-METHOXYBENZENESULFONYL)-3-(PIPERIDINE-1-CARBONYL)PIPERIDINE
1-[(4-methoxyphenyl)sulfonyl](3-piperidyl) piperidyl ketone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

UNM000000695001 [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: 557.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.9±3.0 kJ/mol
    Flash Point: 291.0±32.9 °C
    Index of Refraction: 1.572
    Molar Refractivity: 96.6±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.10
    ACD/LogD (pH 5.5): 2.64
    ACD/BCF (pH 5.5): 59.47
    ACD/KOC (pH 5.5): 648.13
    ACD/LogD (pH 7.4): 2.64
    ACD/BCF (pH 7.4): 59.47
    ACD/KOC (pH 7.4): 648.13
    Polar Surface Area: 75 Å2
    Polarizability: 38.3±0.5 10-24cm3
    Surface Tension: 49.7±3.0 dyne/cm
    Molar Volume: 293.6±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) =  2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.42E-010  (Modified Grain method)
    Subcooled liquid VP: 2.46E-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):  39.09
       log Kow used: 2.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  176.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.38E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.985E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.46  (KowWin est)
  Log Kaw used:  -11.416  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.876
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9151
   Biowin2 (Non-Linear Model)     :   0.9396
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2770  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6015  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1670
   Biowin6 (MITI Non-Linear Model):   0.0340
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0557
 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):  3.28E-006 Pa (2.46E-008 mm Hg)
  Log Koa (Koawin est  ): 13.876
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.915 
       Octanol/air (Koa) model:  18.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.7415 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.480 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.456E+004
      Log Koc:  4.163 

 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 = 1.194 (BCF = 15.61)
       log Kow used: 2.46 (estimated)

 Volatilization from Water:
    Henry LC:  9.38E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.195E+010  hours   (4.979E+008 days)
    Half-Life from Model Lake : 1.304E+011  hours   (5.431E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.99  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.89  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       4.06e-005       2.96         1000       
   Water     16.4            900          1000       
   Soil      83.4            1.8e+003     1000       
   Sediment  0.125           8.1e+003     0          
     Persistence Time: 1.63e+003 hr

    Click to predict properties on the Chemicalize site


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