ChemSpider 2D Image | 4-Benzyl-1-[(4-cyclohexylphenyl)sulfonyl]piperidine | C24H31NO2S

4-Benzyl-1-[(4-cyclohexylphenyl)sulfonyl]piperidine

  • Molecular FormulaC24H31NO2S
  • Average mass397.573 Da
  • Monoisotopic mass397.207550 Da
  • ChemSpider ID3657244

More details:

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

4-Benzyl-1-[(4-cyclohexylphenyl)sulfonyl]piperidin [German] [ACD/IUPAC Name]
4-Benzyl-1-[(4-cyclohexylphenyl)sulfonyl]piperidine [ACD/IUPAC Name]
4-Benzyl-1-[(4-cyclohexylphényl)sulfonyl]pipéridine [French] [ACD/IUPAC Name]
Piperidine, 1-[(4-cyclohexylphenyl)sulfonyl]-4-(phenylmethyl)- [ACD/Index Name]
4-benzyl-1-((4-cyclohexylphenyl)sulfonyl)piperidine
4-benzyl-1-(4-cyclohexylphenyl)sulfonylpiperidine

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

EU-0054588 [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: 542.4±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.1±3.0 kJ/mol
Flash Point: 281.8±28.2 °C
Index of Refraction: 1.586
Molar Refractivity: 115.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.89
ACD/LogD (pH 5.5): 6.01
ACD/BCF (pH 5.5): 21668.38
ACD/KOC (pH 5.5): 44174.40
ACD/LogD (pH 7.4): 6.01
ACD/BCF (pH 7.4): 21668.38
ACD/KOC (pH 7.4): 44174.40
Polar Surface Area: 46 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 46.6±3.0 dyne/cm
Molar Volume: 344.3±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) =  7.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.89E-011  (Modified Grain method)
    Subcooled liquid VP: 1.08E-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):  0.001674
       log Kow used: 7.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0025027 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.51E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.778E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.35  (KowWin est)
  Log Kaw used:  -4.734  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.084
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7957
   Biowin2 (Non-Linear Model)     :   0.5784
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1929  (months      )
   Biowin4 (Primary Survey Model) :   3.1420  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2722
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0484
 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):  1.44E-006 Pa (1.08E-008 mm Hg)
  Log Koa (Koawin est  ): 12.084
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08 
       Octanol/air (Koa) model:  0.298 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.96 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.7874 E-12 cm3/molecule-sec
      Half-Life =     0.239 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.866 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.251E+006
      Log Koc:  6.720 

 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 = 4.330 (BCF = 2.136e+004)
       log Kow used: 7.35 (estimated)

 Volatilization from Water:
    Henry LC:  4.51E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2591  hours   (107.9 days)
    Half-Life from Model Lake : 2.843E+004  hours   (1184 days)

 Removal In Wastewater Treatment:
    Total removal:              93.95  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.17  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       0.0423          5.73         1000       
   Water     1.42            1.44e+003    1000       
   Soil      32.9            2.88e+003    1000       
   Sediment  65.6            1.3e+004     0          
     Persistence Time: 4.91e+003 hr

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