ChemSpider 2D Image | 4-Benzyl-1-{[4-(2-methyl-2-propanyl)phenyl]sulfonyl}piperidine | C22H29NO2S

4-Benzyl-1-{[4-(2-methyl-2-propanyl)phenyl]sulfonyl}piperidine

  • Molecular FormulaC22H29NO2S
  • Average mass371.536 Da
  • Monoisotopic mass371.191895 Da
  • ChemSpider ID1068461

More details:

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

4-Benzyl-1-{[4-(2-methyl-2-propanyl)phenyl]sulfonyl}piperidin [German] [ACD/IUPAC Name]
4-Benzyl-1-{[4-(2-methyl-2-propanyl)phenyl]sulfonyl}piperidine [ACD/IUPAC Name]
4-Benzyl-1-{[4-(2-méthyl-2-propanyl)phényl]sulfonyl}pipéridine [French] [ACD/IUPAC Name]
Piperidine, 1-[[4-(1,1-dimethylethyl)phenyl]sulfonyl]-4-(phenylmethyl)- [ACD/Index Name]
1-{[4-(tert-butyl)phenyl]sulfonyl}-4-benzylpiperidine
4-Benzyl-1-(4-tert-butyl-benzenesulfonyl)-piperidine
4-BENZYL-1-(4-TERT-BUTYLBENZENESULFONYL)PIPERIDINE
4-benzyl-1-[(4-tert-butylphenyl)sulfonyl]piperidine
MFCD01260019

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

ZINC01088107 [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: 494.8±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.2±3.0 kJ/mol
Flash Point: 253.1±26.8 °C
Index of Refraction: 1.571
Molar Refractivity: 108.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.06
ACD/LogD (pH 5.5): 5.75
ACD/BCF (pH 5.5): 13744.78
ACD/KOC (pH 5.5): 31890.91
ACD/LogD (pH 7.4): 5.75
ACD/BCF (pH 7.4): 13744.78
ACD/KOC (pH 7.4): 31890.91
Polar Surface Area: 46 Å2
Polarizability: 43.0±0.5 10-24cm3
Surface Tension: 43.5±3.0 dyne/cm
Molar Volume: 329.8±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) =  6.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-009  (Modified Grain method)
    Subcooled liquid VP: 1.1E-007 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):  0.01441
       log Kow used: 6.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010245 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.81E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.123E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.44  (KowWin est)
  Log Kaw used:  -4.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.064
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5695
   Biowin2 (Non-Linear Model)     :   0.1660
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1132  (months      )
   Biowin4 (Primary Survey Model) :   3.0946  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2147
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9399
 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):  1.47E-005 Pa (1.1E-007 mm Hg)
  Log Koa (Koawin est  ): 11.064
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.205 
       Octanol/air (Koa) model:  0.0284 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.881 
       Mackay model           :  0.942 
       Octanol/air (Koa) model:  0.695 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.2184 E-12 cm3/molecule-sec
      Half-Life =     0.304 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.644 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.912 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.92E+005
      Log Koc:  5.997 

 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 = 4.261 (BCF = 1.825e+004)
       log Kow used: 6.44 (estimated)

 Volatilization from Water:
    Henry LC:  5.81E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1944  hours   (81.02 days)
    Half-Life from Model Lake : 2.137E+004  hours   (890.5 days)

 Removal In Wastewater Treatment:
    Total removal:              93.35  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.57  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       0.0548          7.29         1000       
   Water     1.94            1.44e+003    1000       
   Soil      35.9            2.88e+003    1000       
   Sediment  62.1            1.3e+004     0          
     Persistence Time: 4.58e+003 hr

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