ChemSpider 2D Image | 2-Ethyl-1-[(4-methylphenyl)sulfonyl]piperidine | C14H21NO2S

2-Ethyl-1-[(4-methylphenyl)sulfonyl]piperidine

  • Molecular FormulaC14H21NO2S
  • Average mass267.387 Da
  • Monoisotopic mass267.129303 Da
  • ChemSpider ID2998323

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

2-Ethyl-1-[(4-methylphenyl)sulfonyl]piperidin [German] [ACD/IUPAC Name]
2-Ethyl-1-[(4-methylphenyl)sulfonyl]piperidine [ACD/IUPAC Name]
2-Éthyl-1-[(4-méthylphényl)sulfonyl]pipéridine [French] [ACD/IUPAC Name]
Piperidine, 2-ethyl-1-[(4-methylphenyl)sulfonyl]- [ACD/Index Name]
(2S)-2-ethyl-1-(4-methylphenyl)sulfonylpiperidine
2-ETHYL-1-(4-METHYLBENZENESULFONYL)PIPERIDINE
2-ethyl-1-(4-methylphenyl)sulfonylpiperidine
2-Ethyl-1-(toluene-4-sulfonyl)-piperidine
2-ethyl-1-tosylpiperidine
34272-47-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/36305019 [DBID]
EU-0043198 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 387.6±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.7±3.0 kJ/mol
    Flash Point: 188.2±25.9 °C
    Index of Refraction: 1.536
    Molar Refractivity: 74.4±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.84
    ACD/LogD (pH 5.5): 3.81
    ACD/BCF (pH 5.5): 460.72
    ACD/KOC (pH 5.5): 2806.01
    ACD/LogD (pH 7.4): 3.81
    ACD/BCF (pH 7.4): 460.72
    ACD/KOC (pH 7.4): 2806.01
    Polar Surface Area: 46 Å2
    Polarizability: 29.5±0.5 10-24cm3
    Surface Tension: 39.1±3.0 dyne/cm
    Molar Volume: 238.6±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) =  3.86
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  380.25  (Adapted Stein & Brown method)
        Melting Pt (deg C):  141.99  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.64E-006  (Modified Grain method)
        Subcooled liquid VP: 2.5E-005 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):  9.472
           log Kow used: 3.86 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  9.6729 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.08E-006  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.092E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.86  (KowWin est)
      Log Kaw used:  -3.778  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  7.638
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6749
       Biowin2 (Non-Linear Model)     :   0.4474
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5334  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.3934  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1322
       Biowin6 (MITI Non-Linear Model):   0.0415
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.4116
     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):  0.00333 Pa (2.5E-005 mm Hg)
      Log Koa (Koawin est  ): 7.638
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0009 
           Octanol/air (Koa) model:  1.07E-005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0315 
           Mackay model           :  0.0672 
           Octanol/air (Koa) model:  0.000853 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  44.7593 E-12 cm3/molecule-sec
          Half-Life =     0.239 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.868 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0493 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.054E+004
          Log Koc:  4.023 
    
     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 = 2.276 (BCF = 188.6)
           log Kow used: 3.86 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.08E-006 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:      236.3  hours   (9.847 days)
        Half-Life from Model Lake :       2715  hours   (113.1 days)
    
     Removal In Wastewater Treatment:
        Total removal:              24.26  percent
        Total biodegradation:        0.27  percent
        Total sludge adsorption:    23.81  percent
        Total to Air:                0.17  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.237           5.74         1000       
       Water     17              900          1000       
       Soil      79.8            1.8e+003     1000       
       Sediment  2.89            8.1e+003     0          
         Persistence Time: 1.09e+003 hr
    
    
    
    
                        

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