ChemSpider 2D Image | N-Cyclohexyl-2-(1-piperidinyl)acetamide | C13H24N2O

N-Cyclohexyl-2-(1-piperidinyl)acetamide

  • Molecular FormulaC13H24N2O
  • Average mass224.342 Da
  • Monoisotopic mass224.188858 Da
  • ChemSpider ID844902

More details:

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

1-Piperidineacetamide, N-cyclohexyl- [ACD/Index Name]
N-Cyclohexyl-2-(1-piperidinyl)acetamid [German] [ACD/IUPAC Name]
N-Cyclohexyl-2-(1-piperidinyl)acetamide [ACD/IUPAC Name]
N-Cyclohexyl-2-(1-pipéridinyl)acétamide [French] [ACD/IUPAC Name]
N-cyclohexyl-2-(piperidin-1-yl)acetamide
N-Cyclohexyl-2-piperidin-1-yl-acetamide

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

Density: 1.0±0.1 g/cm3
Boiling Point: 390.0±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.9±3.0 kJ/mol
Flash Point: 189.6±22.1 °C
Index of Refraction: 1.516
Molar Refractivity: 65.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.77
ACD/LogD (pH 5.5): 0.86
ACD/BCF (pH 5.5): 1.02
ACD/KOC (pH 5.5): 11.25
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 32.88
ACD/KOC (pH 7.4): 363.64
Polar Surface Area: 32 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 40.6±5.0 dyne/cm
Molar Volume: 217.7±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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18E-006  (Modified Grain method)
    Subcooled liquid VP: 3.04E-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):  220.9
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2124e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.56E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.913E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -7.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.269
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6456
   Biowin2 (Non-Linear Model)     :   0.5723
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3944  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4415  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3456
   Biowin6 (MITI Non-Linear Model):   0.2245
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9413
 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):  0.00405 Pa (3.04E-005 mm Hg)
  Log Koa (Koawin est  ): 10.269
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00074 
       Octanol/air (Koa) model:  0.00456 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.026 
       Mackay model           :  0.0559 
       Octanol/air (Koa) model:  0.267 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.7207 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.046 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.041 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  613.9
      Log Koc:  2.788 

 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 = 1.256 (BCF = 18.03)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  4.56E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.923E+006  hours   (8.013E+004 days)
    Half-Life from Model Lake : 2.098E+007  hours   (8.742E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.11  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       0.00372         2.09         1000       
   Water     15.9            900          1000       
   Soil      83.9            1.8e+003     1000       
   Sediment  0.14            8.1e+003     0          
     Persistence Time: 1.62e+003 hr

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