ChemSpider 2D Image | N-[2-(2-Furyl)-2-(1-piperidinyl)ethyl]-1-adamantanecarboxamide | C22H32N2O2

N-[2-(2-Furyl)-2-(1-piperidinyl)ethyl]-1-adamantanecarboxamide

  • Molecular FormulaC22H32N2O2
  • Average mass356.502 Da
  • Monoisotopic mass356.246368 Da
  • ChemSpider ID4064627

More details:

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

N-[2-(2-Furyl)-2-(1-piperidinyl)ethyl]-1-adamantancarboxamid [German] [ACD/IUPAC Name]
N-[2-(2-Furyl)-2-(1-piperidinyl)ethyl]-1-adamantanecarboxamide [ACD/IUPAC Name]
N-[2-(2-Furyl)-2-(1-pipéridinyl)éthyl]-1-adamantanecarboxamide [French] [ACD/IUPAC Name]
N-[2-(2-Furyl)-2-(piperidin-1-yl)ethyl]adamantane-1-carboxamide
Tricyclo[3.3.1.13,7]decane-1-carboxamide, N-[2-(2-furanyl)-2-(1-piperidinyl)ethyl]- [ACD/Index Name]
851206-07-0 [RN]
N-[2-(furan-2-yl)-2-(piperidin-1-yl)ethyl]adamantane-1-carboxamide
N-[2-(furan-2-yl)-2-(piperidin-1-yl)ethyl]tricyclo[3.3.1.13,7]decane-1-carboxamide
N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]adamantane-1-carboxamide

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

Density: 1.2±0.1 g/cm3
Boiling Point: 514.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.6±3.0 kJ/mol
Flash Point: 265.0±28.7 °C
Index of Refraction: 1.576
Molar Refractivity: 101.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.67
ACD/LogD (pH 5.5): 1.36
ACD/BCF (pH 5.5): 1.76
ACD/KOC (pH 5.5): 11.33
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 89.36
ACD/KOC (pH 7.4): 574.97
Polar Surface Area: 45 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 49.7±3.0 dyne/cm
Molar Volume: 305.1±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) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.59E-010  (Modified Grain method)
    Subcooled liquid VP: 6.93E-008 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):  0.9269
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40.764 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.347E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  -10.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.651
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3988
   Biowin2 (Non-Linear Model)     :   0.0353
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8902  (months      )
   Biowin4 (Primary Survey Model) :   3.0974  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0796
   Biowin6 (MITI Non-Linear Model):   0.0170
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5699
 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):  9.24E-006 Pa (6.93E-008 mm Hg)
  Log Koa (Koawin est  ): 14.651
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.325 
       Octanol/air (Koa) model:  110 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.921 
       Mackay model           :  0.963 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 248.6045 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.516 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.942 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.195E+006
      Log Koc:  6.077 

 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 = 2.713 (BCF = 516.7)
       log Kow used: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.52E+008  hours   (3.133E+007 days)
    Half-Life from Model Lake : 8.204E+009  hours   (3.418E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              52.30  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.80  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       0.000119        1.03         1000       
   Water     7.84            1.44e+003    1000       
   Soil      85.6            2.88e+003    1000       
   Sediment  6.58            1.3e+004     0          
     Persistence Time: 3.05e+003 hr

Click to predict properties on the Chemicalize site


Advertisement