ChemSpider 2D Image | 1-[4-(Diethylamino)benzyl]-N-(4-methylbenzyl)-4-piperidinecarboxamide | C25H35N3O

1-[4-(Diethylamino)benzyl]-N-(4-methylbenzyl)-4-piperidinecarboxamide

  • Molecular FormulaC25H35N3O
  • Average mass393.565 Da
  • Monoisotopic mass393.278015 Da
  • ChemSpider ID2412165

More details:

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

1-[4-(Diethylamino)benzyl]-N-(4-methylbenzyl)-4-piperidincarboxamid [German] [ACD/IUPAC Name]
1-[4-(Diethylamino)benzyl]-N-(4-methylbenzyl)-4-piperidinecarboxamide [ACD/IUPAC Name]
1-[4-(Diéthylamino)benzyl]-N-(4-méthylbenzyl)-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
4-Piperidinecarboxamide, 1-[[4-(diethylamino)phenyl]methyl]-N-[(4-methylphenyl)methyl]- [ACD/Index Name]
1-(4-Diethylamino-benzyl)-piperidine-4-carboxylic acid 4-methyl-benzylamide
1-[[4-(diethylamino)phenyl]methyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
1-[4-(diethylamino)benzyl]-N-(4-methylbenzyl)piperidine-4-carboxamide
1-{[4-(DIETHYLAMINO)PHENYL]METHYL}-N-[(4-METHYLPHENYL)METHYL]PIPERIDINE-4-CARBOXAMIDE
755004-27-4 [RN]

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

BAS 11101309 [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: 584.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.3±3.0 kJ/mol
    Flash Point: 307.3±30.1 °C
    Index of Refraction: 1.582
    Molar Refractivity: 121.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.40
    ACD/LogD (pH 5.5): 1.40
    ACD/BCF (pH 5.5): 1.17
    ACD/KOC (pH 5.5): 4.84
    ACD/LogD (pH 7.4): 3.41
    ACD/BCF (pH 7.4): 119.51
    ACD/KOC (pH 7.4): 493.89
    Polar Surface Area: 36 Å2
    Polarizability: 48.2±0.5 10-24cm3
    Surface Tension: 46.3±3.0 dyne/cm
    Molar Volume: 363.9±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) =  4.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.1E-012  (Modified Grain method)
    Subcooled liquid VP: 1.67E-009 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):  0.2109
       log Kow used: 4.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.658 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.53E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.235E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.92  (KowWin est)
  Log Kaw used:  -12.985  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.905
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4145
   Biowin2 (Non-Linear Model)     :   0.0228
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6908  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8408  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3150
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.5792
 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):  2.23E-007 Pa (1.67E-009 mm Hg)
  Log Koa (Koawin est  ): 17.905
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.5 
       Octanol/air (Koa) model:  1.97E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 319.1403 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.131 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.007E+005
      Log Koc:  5.779 

 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 = 3.088 (BCF = 1226)
       log Kow used: 4.92 (estimated)

 Volatilization from Water:
    Henry LC:  2.53E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.591E+011  hours   (1.913E+010 days)
    Half-Life from Model Lake : 5.008E+012  hours   (2.087E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              75.01  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.35  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       3.09e-006       0.804        1000       
   Water     3.03            4.32e+003    1000       
   Soil      84.6            8.64e+003    1000       
   Sediment  12.3            3.89e+004    0          
     Persistence Time: 9.28e+003 hr

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