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ChemSpider 2D Image | 3-[1-(2-{[4-(2-Methyl-2-propanyl)phenyl]sulfonyl}ethyl)-2-piperidinyl]pyridine | C22H30N2O2S

3-[1-(2-{[4-(2-Methyl-2-propanyl)phenyl]sulfonyl}ethyl)-2-piperidinyl]pyridine

  • Molecular FormulaC22H30N2O2S
  • Average mass386.551 Da
  • Monoisotopic mass386.202789 Da
  • ChemSpider ID3033541

More details:

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

3-[1-(2-{[4-(2-Methyl-2-propanyl)phenyl]sulfonyl}ethyl)-2-piperidinyl]pyridin [German] [ACD/IUPAC Name]
3-[1-(2-{[4-(2-Methyl-2-propanyl)phenyl]sulfonyl}ethyl)-2-piperidinyl]pyridine [ACD/IUPAC Name]
3-[1-(2-{[4-(2-Méthyl-2-propanyl)phényl]sulfonyl}éthyl)-2-pipéridinyl]pyridine [French] [ACD/IUPAC Name]
Pyridine, 3-[1-[2-[[4-(1,1-dimethylethyl)phenyl]sulfonyl]ethyl]-2-piperidinyl]- [ACD/Index Name]
3-[1-[2-(4-tert-butylphenyl)sulfonylethyl]piperidin-2-yl]pyridine
3-{1-[2-(4-TERT-BUTYLBENZENESULFONYL)ETHYL]PIPERIDIN-2-YL}PYRIDINE
376382-22-8 [RN]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 548.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.8±3.0 kJ/mol
    Flash Point: 285.4±30.1 °C
    Index of Refraction: 1.555
    Molar Refractivity: 110.8±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.86
    ACD/LogD (pH 5.5): 2.18
    ACD/BCF (pH 5.5): 8.87
    ACD/KOC (pH 5.5): 44.62
    ACD/LogD (pH 7.4): 3.83
    ACD/BCF (pH 7.4): 395.48
    ACD/KOC (pH 7.4): 1988.67
    Polar Surface Area: 59 Å2
    Polarizability: 43.9±0.5 10-24cm3
    Surface Tension: 42.7±3.0 dyne/cm
    Molar Volume: 345.4±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.54E-010  (Modified Grain method)
    Subcooled liquid VP: 4.11E-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):  610.3
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  241.55 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.31E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.784E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -11.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.645
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0198
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6638  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8299  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2536
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3291
 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):  5.48E-006 Pa (4.11E-008 mm Hg)
  Log Koa (Koawin est  ): 14.645
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.547 
       Octanol/air (Koa) model:  108 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.952 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.0577 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.026 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    :  1.115E+006
      Log Koc:  6.047 

 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 = 2.087 (BCF = 122.3)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.31E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.983E+009  hours   (2.076E+008 days)
    Half-Life from Model Lake : 5.436E+010  hours   (2.265E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              16.06  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.85  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       1.25e-005       2.05         1000       
   Water     4.56            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.694           3.89e+004    0          
     Persistence Time: 7.74e+003 hr

    Click to predict properties on the Chemicalize site


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