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ChemSpider 2D Image | 1-(4-{[4-(Adamantan-1-yl)-1-piperazinyl]carbonyl}-1-piperidinyl)ethanone | C22H35N3O2

1-(4-{[4-(Adamantan-1-yl)-1-piperazinyl]carbonyl}-1-piperidinyl)ethanone

  • Molecular FormulaC22H35N3O2
  • Average mass373.532 Da
  • Monoisotopic mass373.272919 Da
  • ChemSpider ID4966562

More details:

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

1-(4-{[4-(Adamantan-1-yl)-1-piperazinyl]carbonyl}-1-piperidinyl)ethanon [German] [ACD/IUPAC Name]
1-(4-{[4-(Adamantan-1-yl)-1-piperazinyl]carbonyl}-1-piperidinyl)ethanone [ACD/IUPAC Name]
1-(4-{[4-(Adamantan-1-yl)-1-pipérazinyl]carbonyl}-1-pipéridinyl)éthanone [French] [ACD/IUPAC Name]
1-(4-{[4-(Adamantan-1-yl)piperazin-1-yl]carbonyl}piperidin-1-yl)ethanone
Ethanone, 1-[4-[(4-tricyclo[3.3.1.13,7]dec-1-yl-1-piperazinyl)carbonyl]-1-piperidinyl]- [ACD/Index Name]
1-(4-{[4-(tricyclo[3.3.1.13,7]dec-1-yl)piperazin-1-yl]carbonyl}piperidin-1-yl)ethanone
1-[(1-acetyl-4-piperidinyl)carbonyl]-4-(1-adamantyl)piperazine
1-[4-(4-Adamantan-1-yl-piperazine-1-carbonyl)-piperidin-1-yl]-ethanone
1-[4-[4-(1-adamantyl)piperazine-1-carbonyl]piperidin-1-yl]ethanone
904397-25-7 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 558.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.1±3.0 kJ/mol
    Flash Point: 242.2±22.5 °C
    Index of Refraction: 1.581
    Molar Refractivity: 104.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.50
    ACD/LogD (pH 5.5): 1.35
    ACD/BCF (pH 5.5): 3.13
    ACD/KOC (pH 5.5): 34.89
    ACD/LogD (pH 7.4): 2.51
    ACD/BCF (pH 7.4): 45.25
    ACD/KOC (pH 7.4): 504.78
    Polar Surface Area: 44 Å2
    Polarizability: 41.3±0.5 10-24cm3
    Surface Tension: 52.5±3.0 dyne/cm
    Molar Volume: 312.5±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) =  1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5E-010  (Modified Grain method)
    Subcooled liquid VP: 4.45E-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):  161.7
       log Kow used: 1.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3844.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.06E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.520E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.69  (KowWin est)
  Log Kaw used:  -12.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.765
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6008
   Biowin2 (Non-Linear Model)     :   0.2975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7983  (months      )
   Biowin4 (Primary Survey Model) :   3.2782  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1633
   Biowin6 (MITI Non-Linear Model):   0.0161
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3107
 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):  5.93E-006 Pa (4.45E-008 mm Hg)
  Log Koa (Koawin est  ): 13.765
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.506 
       Octanol/air (Koa) model:  14.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.948 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 166.7813 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.770 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.962 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.278E+004
      Log Koc:  4.358 

 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 = 0.599 (BCF = 3.969)
       log Kow used: 1.69 (estimated)

 Volatilization from Water:
    Henry LC:  2.06E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.493E+010  hours   (2.289E+009 days)
    Half-Life from Model Lake : 5.992E+011  hours   (2.497E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       4.92e-006       1.54         1000       
   Water     30.3            1.44e+003    1000       
   Soil      69.6            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.62e+003 hr

    Click to predict properties on the Chemicalize site


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