ChemSpider 2D Image | Adamantan-1-yl[4-(2-pyridinyl)-1-piperazinyl]methanone | C20H27N3O

Adamantan-1-yl[4-(2-pyridinyl)-1-piperazinyl]methanone

  • Molecular FormulaC20H27N3O
  • Average mass325.448 Da
  • Monoisotopic mass325.215424 Da
  • ChemSpider ID2137359

More details:

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

Adamantan-1-yl-(4-pyridin-2-yl-piperazin-1-yl)-methanone
Adamantan-1-yl[4-(2-pyridinyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
Adamantan-1-yl[4-(2-pyridinyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
Adamantan-1-yl[4-(2-pyridinyl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
Adamantan-1-yl[4-(pyridin-2-yl)piperazin-1-yl]methanone
Methanone, [4-(2-pyridinyl)-1-piperazinyl]tricyclo[3.3.1.13,7]dec-1-yl- [ACD/Index Name]
[4-(pyridin-2-yl)piperazin-1-yl](tricyclo[3.3.1.13,7]dec-1-yl)methanone
1-(1-adamantylcarbonyl)-4-(2-pyridinyl)piperazine
1-adamantyl-(4-pyridin-2-ylpiperazin-1-yl)methanone
312316-78-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00847501 [DBID]
EU-0051894 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 520.0±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.3±3.0 kJ/mol
    Flash Point: 268.3±27.3 °C
    Index of Refraction: 1.611
    Molar Refractivity: 92.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.89
    ACD/LogD (pH 5.5): 0.65
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.48
    ACD/LogD (pH 7.4): 1.95
    ACD/BCF (pH 7.4): 9.94
    ACD/KOC (pH 7.4): 89.76
    Polar Surface Area: 36 Å2
    Polarizability: 36.8±0.5 10-24cm3
    Surface Tension: 55.6±3.0 dyne/cm
    Molar Volume: 267.5±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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.85E-008  (Modified Grain method)
    Subcooled liquid VP: 8.58E-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):  5.429
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2133.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.27E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.459E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -11.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.417
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2590
   Biowin2 (Non-Linear Model)     :   0.0109
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7447  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1234  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0873
   Biowin6 (MITI Non-Linear Model):   0.0118
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9633
 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):  0.000114 Pa (8.58E-007 mm Hg)
  Log Koa (Koawin est  ): 15.417
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0262 
       Octanol/air (Koa) model:  641 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.486 
       Mackay model           :  0.677 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.1089 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.257 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.582 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.869E+004
      Log Koc:  4.769 

 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 = 2.189 (BCF = 154.6)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  5.27E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.004E+010  hours   (8.351E+008 days)
    Half-Life from Model Lake : 2.186E+011  hours   (9.11E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       2.08e-007       2.52         1000       
   Water     4.35            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.949           3.89e+004    0          
     Persistence Time: 7.89e+003 hr

    Click to predict properties on the Chemicalize site


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