ChemSpider 2D Image | N-Benzyl-N-ethyl-1-[4-(methylsulfanyl)benzyl]-4-piperidinecarboxamide | C23H30N2OS

N-Benzyl-N-ethyl-1-[4-(methylsulfanyl)benzyl]-4-piperidinecarboxamide

  • Molecular FormulaC23H30N2OS
  • Average mass382.562 Da
  • Monoisotopic mass382.207886 Da
  • ChemSpider ID935119

More details:

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

1-(4-Methylsulfanyl-benzyl)-piperidine-4-carboxylic acid benzyl-ethyl-amide
4-Piperidinecarboxamide, N-ethyl-1-[[4-(methylthio)phenyl]methyl]-N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-N-ethyl-1-[4-(methylsulfanyl)benzyl]-4-piperidincarboxamid [German] [ACD/IUPAC Name]
N-Benzyl-N-ethyl-1-[4-(methylsulfanyl)benzyl]-4-piperidinecarboxamide [ACD/IUPAC Name]
N-Benzyl-N-éthyl-1-[4-(méthylsulfanyl)benzyl]-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
755006-52-1 [RN]
N-benzyl-N-ethyl-1-[(4-methylsulfanylphenyl)methyl]piperidine-4-carboxamide
N-benzyl-N-ethyl-1-[4-(methylsulfanyl)benzyl]piperidine-4-carboxamide
N-BENZYL-N-ETHYL-1-{[4-(METHYLSULFANYL)PHENYL]METHYL}PIPERIDINE-4-CARBOXAMIDE

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

BAS 11101340 [DBID]
TimTec1_008186 [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: 540.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.9±3.0 kJ/mol
    Flash Point: 280.9±30.1 °C
    Index of Refraction: 1.611
    Molar Refractivity: 116.2±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.07
    ACD/LogD (pH 5.5): 2.15
    ACD/BCF (pH 5.5): 7.60
    ACD/KOC (pH 5.5): 35.51
    ACD/LogD (pH 7.4): 3.84
    ACD/BCF (pH 7.4): 366.90
    ACD/KOC (pH 7.4): 1714.67
    Polar Surface Area: 49 Å2
    Polarizability: 46.1±0.5 10-24cm3
    Surface Tension: 51.2±5.0 dyne/cm
    Molar Volume: 334.7±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) =  4.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-010  (Modified Grain method)
    Subcooled liquid VP: 1.94E-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):  0.5457
       log Kow used: 4.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2178 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.96E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.670E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.52  (KowWin est)
  Log Kaw used:  -12.546  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.066
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6984
   Biowin2 (Non-Linear Model)     :   0.4610
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0667  (months      )
   Biowin4 (Primary Survey Model) :   3.2181  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2800
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0358
 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):  2.59E-006 Pa (1.94E-008 mm Hg)
  Log Koa (Koawin est  ): 17.066
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.16 
       Octanol/air (Koa) model:  2.86E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.2634 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.849 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.602E+006
      Log Koc:  6.205 

 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 = 2.777 (BCF = 598.9)
       log Kow used: 4.52 (estimated)

 Volatilization from Water:
    Henry LC:  6.96E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.645E+011  hours   (6.856E+009 days)
    Half-Life from Model Lake : 1.795E+012  hours   (7.479E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              57.08  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.55  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       2.02e-006       1.7          1000       
   Water     7.63            1.44e+003    1000       
   Soil      84.5            2.88e+003    1000       
   Sediment  7.89            1.3e+004     0          
     Persistence Time: 3.1e+003 hr

    Click to predict properties on the Chemicalize site


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