ChemSpider 2D Image | N-Cyclohexyl-3-methyl-1-piperidinecarboxamide | C13H24N2O

N-Cyclohexyl-3-methyl-1-piperidinecarboxamide

  • Molecular FormulaC13H24N2O
  • Average mass224.342 Da
  • Monoisotopic mass224.188858 Da
  • ChemSpider ID2204481

More details:

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

1-Piperidinecarboxamide, N-cyclohexyl-3-methyl- [ACD/Index Name]
N-Cyclohexyl-3-methyl-1-piperidincarboxamid [German] [ACD/IUPAC Name]
N-Cyclohexyl-3-methyl-1-piperidinecarboxamide [ACD/IUPAC Name]
N-Cyclohexyl-3-méthyl-1-pipéridinecarboxamide [French] [ACD/IUPAC Name]
3-Methyl-piperidine-1-carboxylic acid cyclohexylamide
MFCD02371512
N-cyclohexyl(3-methylpiperidyl)carboxamide
N-cyclohexyl-3-methylpiperidine-1-carboxamide

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

Density: 1.0±0.1 g/cm3
Boiling Point: 400.1±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.1±3.0 kJ/mol
Flash Point: 195.8±19.6 °C
Index of Refraction: 1.514
Molar Refractivity: 65.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.35
ACD/LogD (pH 5.5): 3.25
ACD/BCF (pH 5.5): 173.11
ACD/KOC (pH 5.5): 1392.51
ACD/LogD (pH 7.4): 3.25
ACD/BCF (pH 7.4): 173.11
ACD/KOC (pH 7.4): 1392.51
Polar Surface Area: 32 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 39.6±5.0 dyne/cm
Molar Volume: 218.3±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-005  (Modified Grain method)
    Subcooled liquid VP: 8.7E-005 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):  25.63
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  552.42 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.62E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.267E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -6.405  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.045
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6407
   Biowin2 (Non-Linear Model)     :   0.4559
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7034  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5241  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2475
   Biowin6 (MITI Non-Linear Model):   0.1129
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2447
 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):  0.0116 Pa (8.7E-005 mm Hg)
  Log Koa (Koawin est  ): 10.045
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000259 
       Octanol/air (Koa) model:  0.00272 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00925 
       Mackay model           :  0.0203 
       Octanol/air (Koa) model:  0.179 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.4476 E-12 cm3/molecule-sec
      Half-Life =     0.293 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.522 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0148 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  567.3
      Log Koc:  2.754 

 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 = 2.100 (BCF = 125.8)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  9.62E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.116E+004  hours   (3798 days)
    Half-Life from Model Lake : 9.946E+005  hours   (4.144E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       0.0566          7.04         1000       
   Water     12.7            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  1.28            8.1e+003     0          
     Persistence Time: 1.62e+003 hr

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