ChemSpider 2D Image | 1-(1-adamantylcarbonyl)piperazine | C15H24N2O

1-(1-adamantylcarbonyl)piperazine

  • Molecular FormulaC15H24N2O
  • Average mass248.364 Da
  • Monoisotopic mass248.188858 Da
  • ChemSpider ID15256193

More details:

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

1-(1-adamantylcarbonyl)piperazine
29869-08-7 [RN]
Adamantan-1-yl(1-piperazinyl)methanon [German] [ACD/IUPAC Name]
Adamantan-1-yl(1-piperazinyl)methanone [ACD/IUPAC Name]
Adamantan-1-yl(1-pipérazinyl)méthanone [French] [ACD/IUPAC Name]
Methanone, 1-piperazinyltricyclo[3.3.1.13,7]dec-1-yl- [ACD/Index Name]
piperazin-1-yl(tricyclo[3.3.1.13,7]dec-1-yl)methanone
(Piperazin-1-yl)(tricyclo[3.3.1.13,7]decan-1-yl)methanone
1-(adamantane-1-carbonyl)piperazine
1-adamantyl(piperazin-1-yl)methanone
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 407.7±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.0±3.0 kJ/mol
    Flash Point: 200.4±26.8 °C
    Index of Refraction: 1.565
    Molar Refractivity: 70.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.11
    ACD/LogD (pH 5.5): 0.16
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.96
    ACD/LogD (pH 7.4): 1.83
    ACD/BCF (pH 7.4): 11.13
    ACD/KOC (pH 7.4): 141.82
    Polar Surface Area: 32 Å2
    Polarizability: 27.8±0.5 10-24cm3
    Surface Tension: 46.9±3.0 dyne/cm
    Molar Volume: 215.1±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) =  1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.63E-006  (Modified Grain method)
    Subcooled liquid VP: 5.08E-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):  516.4
       log Kow used: 1.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10726 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.82E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.297E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (KowWin est)
  Log Kaw used:  -9.495  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.455
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8094
   Biowin2 (Non-Linear Model)     :   0.8263
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4084  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5847  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4354
   Biowin6 (MITI Non-Linear Model):   0.1588
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9705
 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):  0.00677 Pa (5.08E-005 mm Hg)
  Log Koa (Koawin est  ): 11.455
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000443 
       Octanol/air (Koa) model:  0.07 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0157 
       Mackay model           :  0.0342 
       Octanol/air (Koa) model:  0.848 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.2990 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.935 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.025 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9298
      Log Koc:  3.968 

 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 = 0.806 (BCF = 6.393)
       log Kow used: 1.96 (estimated)

 Volatilization from Water:
    Henry LC:  7.82E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.18E+008  hours   (4.916E+006 days)
    Half-Life from Model Lake : 1.287E+009  hours   (5.363E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       7.75e-005       1.87         1000       
   Water     23.8            900          1000       
   Soil      76.1            1.8e+003     1000       
   Sediment  0.0876          8.1e+003     0          
     Persistence Time: 1.4e+003 hr

    Click to predict properties on the Chemicalize site


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