ChemSpider 2D Image | 4-(2-Ethyl-piperidine-1-carbonyl)-1,7,7-trimethyl-bicyclo[2.2.1]heptan-2-one | C18H29NO2

4-(2-Ethyl-piperidine-1-carbonyl)-1,7,7-trimethyl-bicyclo[2.2.1]heptan-2-one

  • Molecular FormulaC18H29NO2
  • Average mass291.428 Da
  • Monoisotopic mass291.219818 Da
  • ChemSpider ID2194364

More details:

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

4-(2-Ethyl-piperidine-1-carbonyl)-1,7,7-trimethyl-bicyclo[2.2.1]heptan-2-one
4-[(2-Ethyl-1-piperidinyl)carbonyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-on [German] [ACD/IUPAC Name]
4-[(2-Ethyl-1-piperidinyl)carbonyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one [ACD/IUPAC Name]
4-[(2-Éthyl-1-pipéridinyl)carbonyl]-1,7,7-triméthylbicyclo[2.2.1]heptan-2-one [French] [ACD/IUPAC Name]
4-[(2-ethylpiperidin-1-yl)carbonyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
Bicyclo[2.2.1]heptan-2-one, 4-[(2-ethyl-1-piperidinyl)carbonyl]-1,7,7-trimethyl- [ACD/Index Name]
4-(2-ethylpiperidine-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
4-[(2-ethylpiperidyl)carbonyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
474263-57-5 [RN]

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

BAS 05229207 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 414.4±28.0 °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: 166.5±16.4 °C
    Index of Refraction: 1.521
    Molar Refractivity: 82.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.02
    ACD/LogD (pH 5.5): 3.28
    ACD/BCF (pH 5.5): 184.42
    ACD/KOC (pH 5.5): 1457.04
    ACD/LogD (pH 7.4): 3.28
    ACD/BCF (pH 7.4): 184.42
    ACD/KOC (pH 7.4): 1457.05
    Polar Surface Area: 37 Å2
    Polarizability: 32.8±0.5 10-24cm3
    Surface Tension: 40.5±3.0 dyne/cm
    Molar Volume: 272.0±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) =  3.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.6E-007  (Modified Grain method)
    Subcooled liquid VP: 1.71E-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):  5.727
       log Kow used: 3.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  124.05 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.32E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.758E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.96  (KowWin est)
  Log Kaw used:  -8.419  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.379
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2740
   Biowin2 (Non-Linear Model)     :   0.0169
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8421  (months      )
   Biowin4 (Primary Survey Model) :   3.1502  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4939
   Biowin6 (MITI Non-Linear Model):   0.2813
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2193
 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):  0.00228 Pa (1.71E-005 mm Hg)
  Log Koa (Koawin est  ): 12.379
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00132 
       Octanol/air (Koa) model:  0.587 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0454 
       Mackay model           :  0.0952 
       Octanol/air (Koa) model:  0.979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.6473 E-12 cm3/molecule-sec
      Half-Life =     0.234 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.812 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0703 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3363
      Log Koc:  3.527 

 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 = 2.348 (BCF = 223.1)
       log Kow used: 3.96 (estimated)

 Volatilization from Water:
    Henry LC:  9.32E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.072E+007  hours   (4.468E+005 days)
    Half-Life from Model Lake :  1.17E+008  hours   (4.875E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              28.27  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    27.96  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       0.000459        5.62         1000       
   Water     8.56            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  2.33            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

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