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Search term: MF = 'C_{19}H_{34}N_{2}O_{2}'
ChemSpider 2D Image | 1-Acetyl-N-[4-(2-methyl-2-butanyl)cyclohexyl]-4-piperidinecarboxamide | C19H34N2O2

1-Acetyl-N-[4-(2-methyl-2-butanyl)cyclohexyl]-4-piperidinecarboxamide

  • Molecular FormulaC19H34N2O2
  • Average mass322.486 Da
  • Monoisotopic mass322.262024 Da
  • ChemSpider ID12919734

More details:

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

1-Acetyl-N-[4-(2-methyl-2-butanyl)cyclohexyl]-4-piperidincarboxamid [German] [ACD/IUPAC Name]
1-Acetyl-N-[4-(2-methyl-2-butanyl)cyclohexyl]-4-piperidinecarboxamide [ACD/IUPAC Name]
1-Acétyl-N-[4-(2-méthyl-2-butanyl)cyclohexyl]-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
4-Piperidinecarboxamide, 1-acetyl-N-[4-(1,1-dimethylpropyl)cyclohexyl]- [ACD/Index Name]
1-acetyl-N-[4-(1,1-dimethylpropyl)cyclohexyl]-4-piperidinecarboxamide
1-acetyl-N-[4-(2-methylbutan-2-yl)cyclohexyl]piperidine-4-carboxamide
1-Acetyl-piperidine-4-carboxylic acid [4-(1,1-dimethyl-propyl)-cyclohexyl]-amide
MFCD08593411

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 511.6±39.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.3±3.0 kJ/mol
    Flash Point: 263.2±27.1 °C
    Index of Refraction: 1.509
    Molar Refractivity: 93.6±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.26
    ACD/LogD (pH 5.5): 3.63
    ACD/BCF (pH 5.5): 336.23
    ACD/KOC (pH 5.5): 2239.58
    ACD/LogD (pH 7.4): 3.63
    ACD/BCF (pH 7.4): 336.23
    ACD/KOC (pH 7.4): 2239.59
    Polar Surface Area: 49 Å2
    Polarizability: 37.1±0.5 10-24cm3
    Surface Tension: 39.6±5.0 dyne/cm
    Molar Volume: 313.9±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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.46E-009  (Modified Grain method)
    Subcooled liquid VP: 1.64E-007 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):  5.005
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  550.58 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.20E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.086E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -8.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.856
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8304
   Biowin2 (Non-Linear Model)     :   0.8898
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1660  (months      )
   Biowin4 (Primary Survey Model) :   3.6399  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3198
   Biowin6 (MITI Non-Linear Model):   0.0690
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7680
 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):  2.19E-005 Pa (1.64E-007 mm Hg)
  Log Koa (Koawin est  ): 11.856
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.137 
       Octanol/air (Koa) model:  0.176 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.832 
       Mackay model           :  0.916 
       Octanol/air (Koa) model:  0.934 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.1309 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.001 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.874 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4891
      Log Koc:  3.689 

 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 = 2.237 (BCF = 172.6)
       log Kow used: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  2.2E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.779E+006  hours   (1.991E+005 days)
    Half-Life from Model Lake : 5.214E+007  hours   (2.172E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              22.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.94  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       0.00768         4            1000       
   Water     9.09            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  1.7             1.3e+004     0          
     Persistence Time: 2.74e+003 hr

    Click to predict properties on the Chemicalize site


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