ChemSpider 2D Image | 1-Acetyl-N-[4-(1-piperidinylmethyl)phenyl]-4-piperidinecarboxamide | C20H29N3O2

1-Acetyl-N-[4-(1-piperidinylmethyl)phenyl]-4-piperidinecarboxamide

  • Molecular FormulaC20H29N3O2
  • Average mass343.463 Da
  • Monoisotopic mass343.225983 Da
  • ChemSpider ID12919743

More details:






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

1-Acetyl-N-[4-(1-piperidinylmethyl)phenyl]-4-piperidincarboxamid [German] [ACD/IUPAC Name]
1-Acetyl-N-[4-(1-piperidinylmethyl)phenyl]-4-piperidinecarboxamide [ACD/IUPAC Name]
1-Acétyl-N-[4-(1-pipéridinylméthyl)phényl]-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
4-Piperidinecarboxamide, 1-acetyl-N-[4-(1-piperidinylmethyl)phenyl]- [ACD/Index Name]
1-acetyl-N-[4-(piperidin-1-ylmethyl)phenyl]piperidine-4-carboxamide
1-ACETYL-N-{4-[(PIPERIDIN-1-YL)METHYL]PHENYL}PIPERIDINE-4-CARBOXAMIDE
1-Acetyl-piperidine-4-carboxylic acid (4-piperidin-1-ylmethyl-phenyl)-amide
C20H29N3O2
MFCD08593419

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 565.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.9±3.0 kJ/mol
Flash Point: 295.7±30.1 °C
Index of Refraction: 1.590
Molar Refractivity: 99.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.62
ACD/LogD (pH 5.5): -0.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.62
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.31
Polar Surface Area: 53 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 53.1±3.0 dyne/cm
Molar Volume: 293.7±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) =  2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.02E-011  (Modified Grain method)
    Subcooled liquid VP: 5.62E-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):  92.55
       log Kow used: 2.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5196.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.17E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.963E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.18  (KowWin est)
  Log Kaw used:  -12.768  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.948
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7991
   Biowin2 (Non-Linear Model)     :   0.7843
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0769  (months      )
   Biowin4 (Primary Survey Model) :   3.4750  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0263
   Biowin6 (MITI Non-Linear Model):   0.0166
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8838
 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):  7.49E-007 Pa (5.62E-009 mm Hg)
  Log Koa (Koawin est  ): 14.948
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4 
       Octanol/air (Koa) model:  218 
   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 = 151.1050 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): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.107E+004
      Log Koc:  4.044 

 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 = 0.982 (BCF = 9.585)
       log Kow used: 2.18 (estimated)

 Volatilization from Water:
    Henry LC:  4.17E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.602E+011  hours   (1.084E+010 days)
    Half-Life from Model Lake : 2.839E+012  hours   (1.183E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.45  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.35  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       6.46e-006       1.7          1000       
   Water     19.5            1.44e+003    1000       
   Soil      80.4            2.88e+003    1000       
   Sediment  0.0979          1.3e+004     0          
     Persistence Time: 2.07e+003 hr




                    

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