ChemSpider 2D Image | 1-[(4-Benzyl-1-piperidinyl)acetyl]-4-piperidinecarboxamide | C20H29N3O2

1-[(4-Benzyl-1-piperidinyl)acetyl]-4-piperidinecarboxamide

  • Molecular FormulaC20H29N3O2
  • Average mass343.463 Da
  • Monoisotopic mass343.225983 Da
  • ChemSpider ID4961096

More details:






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

1-[(4-Benzyl-1-piperidinyl)acetyl]-4-piperidincarboxamid [German] [ACD/IUPAC Name]
1-[(4-Benzyl-1-piperidinyl)acetyl]-4-piperidinecarboxamide [ACD/IUPAC Name]
1-[2-(4-Benzyl-1-pipéridinyl)acétyl]-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
4-Piperidinecarboxamide, 1-[2-[4-(phenylmethyl)-1-piperidinyl]acetyl]- [ACD/Index Name]
1-[(4-benzylpiperidin-1-yl)acetyl]piperidine-4-carboxamide
1-[2-(4-benzylpiperidin-1-yl)acetyl]piperidine-4-carboxamide
1-[2-(4-Benzyl-piperidin-1-yl)-acetyl]-piperidine-4-carboxylic acid amide
1-{2-[4-benzylpiperidyl]acetyl}piperidine-4-carboxamide
4-piperidinecarboxamide, 1-[[4-(phenylmethyl)-1-piperidinyl]acetyl]-
879616-83-8 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 569.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.4±3.0 kJ/mol
Flash Point: 298.1±30.1 °C
Index of Refraction: 1.567
Molar Refractivity: 97.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.00
ACD/LogD (pH 5.5): -0.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.06
ACD/LogD (pH 7.4): 1.31
ACD/BCF (pH 7.4): 3.75
ACD/KOC (pH 7.4): 53.63
Polar Surface Area: 67 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 49.8±3.0 dyne/cm
Molar Volume: 299.0±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) =  1.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.94E-011  (Modified Grain method)
    Subcooled liquid VP: 5.54E-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):  161.7
       log Kow used: 1.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15743 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.101E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.90  (KowWin est)
  Log Kaw used:  -12.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.124
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9818
   Biowin2 (Non-Linear Model)     :   0.9751
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0241  (months      )
   Biowin4 (Primary Survey Model) :   3.4114  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0762
   Biowin6 (MITI Non-Linear Model):   0.0195
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6105
 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):  7.39E-007 Pa (5.54E-009 mm Hg)
  Log Koa (Koawin est  ): 14.124
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.06 
       Octanol/air (Koa) model:  32.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.8952 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.892 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.627E+004
      Log Koc:  4.821 

 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 = 0.763 (BCF = 5.796)
       log Kow used: 1.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.432E+010  hours   (3.097E+009 days)
    Half-Life from Model Lake : 8.108E+011  hours   (3.378E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.07  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       2.65e-005       1.78         1000       
   Water     25.4            1.44e+003    1000       
   Soil      74.5            2.88e+003    1000       
   Sediment  0.0896          1.3e+004     0          
     Persistence Time: 1.8e+003 hr




                    

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