ChemSpider 2D Image | 1-Benzyl-4-[2-(phenylsulfanyl)ethyl]piperidine | C20H25NS

1-Benzyl-4-[2-(phenylsulfanyl)ethyl]piperidine

  • Molecular FormulaC20H25NS
  • Average mass311.484 Da
  • Monoisotopic mass311.170776 Da
  • ChemSpider ID8718476

More details:

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

1-Benzyl-4-[2-(phenylsulfanyl)ethyl]piperidin [German] [ACD/IUPAC Name]
1-Benzyl-4-[2-(phenylsulfanyl)ethyl]piperidine [ACD/IUPAC Name]
1-Benzyl-4-[2-(phénylsulfanyl)éthyl]pipéridine [French] [ACD/IUPAC Name]
Piperidine, 1-(phenylmethyl)-4-[2-(phenylthio)ethyl]- [ACD/Index Name]
191344-28-2 [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: 432.5±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.8±3.0 kJ/mol
Flash Point: 215.4±21.2 °C
Index of Refraction: 1.611
Molar Refractivity: 98.3±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.20
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 4.20
ACD/KOC (pH 5.5): 14.50
ACD/LogD (pH 7.4): 3.49
ACD/BCF (pH 7.4): 118.00
ACD/KOC (pH 7.4): 407.31
Polar Surface Area: 29 Å2
Polarizability: 39.0±0.5 10-24cm3
Surface Tension: 47.8±5.0 dyne/cm
Molar Volume: 283.4±5.0 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) =  5.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-007  (Modified Grain method)
    Subcooled liquid VP: 3.49E-006 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):  1.247
       log Kow used: 5.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.24076 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.325E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.78  (KowWin est)
  Log Kaw used:  -6.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.112
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6502
   Biowin2 (Non-Linear Model)     :   0.4902
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3000  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1201  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0827
   Biowin6 (MITI Non-Linear Model):   0.0104
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1527
 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):  0.000465 Pa (3.49E-006 mm Hg)
  Log Koa (Koawin est  ): 12.112
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00645 
       Octanol/air (Koa) model:  0.318 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.189 
       Mackay model           :  0.34 
       Octanol/air (Koa) model:  0.962 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.2801 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.985 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.265 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.112E+006
      Log Koc:  6.046 

 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 = 3.749 (BCF = 5604)
       log Kow used: 5.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.064E+004  hours   (3777 days)
    Half-Life from Model Lake :  9.89E+005  hours   (4.121E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              90.94  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.18  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       0.0248          1.97         1000       
   Water     4.78            900          1000       
   Soil      44.8            1.8e+003     1000       
   Sediment  50.3            8.1e+003     0          
     Persistence Time: 2.5e+003 hr

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