ChemSpider 2D Image | N-Butyl-N-methyl-1-(3-phenylpropyl)-4-piperidinecarboxamide | C20H32N2O

N-Butyl-N-methyl-1-(3-phenylpropyl)-4-piperidinecarboxamide

  • Molecular FormulaC20H32N2O
  • Average mass316.481 Da
  • Monoisotopic mass316.251465 Da
  • ChemSpider ID569902

More details:

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

1-(3-Phenyl-propyl)-piperidine-4-carboxylic acid butyl-methyl-amide
4-Piperidinecarboxamide, N-butyl-N-methyl-1-(3-phenylpropyl)- [ACD/Index Name]
N-Butyl-N-methyl-1-(3-phenylpropyl)-4-piperidincarboxamid [German] [ACD/IUPAC Name]
N-Butyl-N-methyl-1-(3-phenylpropyl)-4-piperidinecarboxamide [ACD/IUPAC Name]
N-Butyl-N-méthyl-1-(3-phénylpropyl)-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
510756-62-4 [RN]
N-butyl-N-methyl-1-(3-phenylpropyl)piperidine-4-carboxamide

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

BAS 04933562 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 457.2±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.7±3.0 kJ/mol
    Flash Point: 181.5±20.8 °C
    Index of Refraction: 1.521
    Molar Refractivity: 96.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.95
    ACD/LogD (pH 5.5): 1.47
    ACD/BCF (pH 5.5): 1.60
    ACD/KOC (pH 5.5): 7.57
    ACD/LogD (pH 7.4): 3.00
    ACD/BCF (pH 7.4): 54.48
    ACD/KOC (pH 7.4): 257.59
    Polar Surface Area: 24 Å2
    Polarizability: 38.3±0.5 10-24cm3
    Surface Tension: 38.8±3.0 dyne/cm
    Molar Volume: 316.8±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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.37E-008  (Modified Grain method)
    Subcooled liquid VP: 2.23E-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):  2.689
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.609 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.18E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.451E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -9.426  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.596
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8930
   Biowin2 (Non-Linear Model)     :   0.9609
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4363  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5140  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1370
   Biowin6 (MITI Non-Linear Model):   0.0437
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9749
 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):  0.000297 Pa (2.23E-006 mm Hg)
  Log Koa (Koawin est  ): 13.596
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0101 
       Octanol/air (Koa) model:  9.68 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.267 
       Mackay model           :  0.447 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.6180 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.919 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.357 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.406E+005
      Log Koc:  5.148 

 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 = 2.512 (BCF = 325.3)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  9.18E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.135E+008  hours   (4.728E+006 days)
    Half-Life from Model Lake : 1.238E+009  hours   (5.157E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              38.38  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    37.99  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       9.48e-005       1.84         1000       
   Water     10.7            900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  3.75            8.1e+003     0          
     Persistence Time: 1.91e+003 hr

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