ChemSpider 2D Image | N-Butyl-1-(cyclohexylmethyl)-N-methyl-4-piperidinecarboxamide | C18H34N2O

N-Butyl-1-(cyclohexylmethyl)-N-methyl-4-piperidinecarboxamide

  • Molecular FormulaC18H34N2O
  • Average mass294.475 Da
  • Monoisotopic mass294.267120 Da
  • ChemSpider ID3528495

More details:

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

1-Cyclohexylmethyl-piperidine-4-carboxylic acid butyl-methyl-amide
4-Piperidinecarboxamide, N-butyl-1-(cyclohexylmethyl)-N-methyl- [ACD/Index Name]
N-Butyl-1-(cyclohexylmethyl)-N-methyl-4-piperidincarboxamid [German] [ACD/IUPAC Name]
N-Butyl-1-(cyclohexylmethyl)-N-methyl-4-piperidinecarboxamide [ACD/IUPAC Name]
N-Butyl-1-(cyclohexylméthyl)-N-méthyl-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]

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

BAS 04933502 [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: 414.2±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.7±3.0 kJ/mol
Flash Point: 158.5±18.0 °C
Index of Refraction: 1.497
Molar Refractivity: 88.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.03
ACD/LogD (pH 5.5): 1.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.21
ACD/LogD (pH 7.4): 2.49
ACD/BCF (pH 7.4): 20.45
ACD/KOC (pH 7.4): 114.53
Polar Surface Area: 24 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 37.1±3.0 dyne/cm
Molar Volume: 302.1±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) =  4.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.32E-007  (Modified Grain method)
    Subcooled liquid VP: 1.39E-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):  3.149
       log Kow used: 4.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  379.42 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.147E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.24  (KowWin est)
  Log Kaw used:  -8.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.435
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7207
   Biowin2 (Non-Linear Model)     :   0.7575
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5377  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6094  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2788
   Biowin6 (MITI Non-Linear Model):   0.0909
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1808
 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):  0.00185 Pa (1.39E-005 mm Hg)
  Log Koa (Koawin est  ): 12.435
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00162 
       Octanol/air (Koa) model:  0.668 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0552 
       Mackay model           :  0.115 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.8864 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.898 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0849 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.132E+004
      Log Koc:  4.616 

 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 = 2.567 (BCF = 368.7)
       log Kow used: 4.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.44E+006  hours   (2.684E+005 days)
    Half-Life from Model Lake : 7.026E+007  hours   (2.927E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              42.05  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.63  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       0.00116         1.8          1000       
   Water     10.7            900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  4.4             8.1e+003     0          
     Persistence Time: 1.9e+003 hr

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