ChemSpider 2D Image | 4,7,7-Trimethyl-3-oxo-N-[2-(1-piperidinyl)ethyl]bicyclo[2.2.1]heptane-1-carboxamide | C18H30N2O2

4,7,7-Trimethyl-3-oxo-N-[2-(1-piperidinyl)ethyl]bicyclo[2.2.1]heptane-1-carboxamide

  • Molecular FormulaC18H30N2O2
  • Average mass306.443 Da
  • Monoisotopic mass306.230713 Da
  • ChemSpider ID2215154

More details:

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

4,7,7-Trimethyl-3-oxo-N-[2-(1-piperidinyl)ethyl]bicyclo[2.2.1]heptan-1-carboxamid [German] [ACD/IUPAC Name]
4,7,7-Trimethyl-3-oxo-N-[2-(1-piperidinyl)ethyl]bicyclo[2.2.1]heptane-1-carboxamide [ACD/IUPAC Name]
4,7,7-Triméthyl-3-oxo-N-[2-(1-pipéridinyl)éthyl]bicyclo[2.2.1]heptane-1-carboxamide [French] [ACD/IUPAC Name]
Bicyclo[2.2.1]heptane-1-carboxamide, 4,7,7-trimethyl-3-oxo-N-[2-(1-piperidinyl)ethyl]- [ACD/Index Name]
(1R,4R)-4,7,7-trimethyl-3-oxo-N-(2-(piperidin-1-yl)ethyl)bicyclo[2.2.1]heptane-1-carboxamide
1,7,7-trimethyl-2-oxo-N-(2-piperidin-1-ylethyl)bicyclo[2.2.1]heptane-4-carboxamide
4,7,7-Trimethyl-3-oxo-bicyclo[2.2.1]heptane-1-carboxylic acid (2-piperidin-1-yl-ethyl)-amide
4,7,7-trimethyl-3-oxo-N-[2-(piperidin-1-yl)ethyl]bicyclo[2.2.1]heptane-1-carboxamide
573949-00-5 [RN]
N-(2-piperidylethyl)(4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptyl)carboxamide

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

A3667/0155439 [DBID]
MLS000088972 [DBID]
SMR000073248 [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: 472.5±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.5±3.0 kJ/mol
    Flash Point: 239.6±26.8 °C
    Index of Refraction: 1.530
    Molar Refractivity: 86.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.39
    ACD/LogD (pH 5.5): -0.52
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 1.02
    ACD/BCF (pH 7.4): 1.70
    ACD/KOC (pH 7.4): 21.64
    Polar Surface Area: 49 Å2
    Polarizability: 34.2±0.5 10-24cm3
    Surface Tension: 43.0±3.0 dyne/cm
    Molar Volume: 279.7±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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-008  (Modified Grain method)
    Subcooled liquid VP: 6.34E-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):  76.81
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17103 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.720E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -12.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.727
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0616
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5541  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8405  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4207
   Biowin6 (MITI Non-Linear Model):   0.1923
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3481
 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):  8.45E-005 Pa (6.34E-007 mm Hg)
  Log Koa (Koawin est  ): 14.727
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0355 
       Octanol/air (Koa) model:  131 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.562 
       Mackay model           :  0.74 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.8497 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.062 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.651 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3651
      Log Koc:  3.562 

 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 = 1.253 (BCF = 17.9)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.446E+010  hours   (2.686E+009 days)
    Half-Life from Model Lake : 7.032E+011  hours   (2.93E+010 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       1.23e-007       2.12         1000       
   Water     11.6            4.32e+003    1000       
   Soil      88.3            8.64e+003    1000       
   Sediment  0.114           3.89e+004    0          
     Persistence Time: 4.86e+003 hr

    Click to predict properties on the Chemicalize site


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