ChemSpider 2D Image | [4-(Adamantan-1-yl)-1-piperazinyl](1-methyl-1H-pyrazol-5-yl)methanone | C19H28N4O

[4-(Adamantan-1-yl)-1-piperazinyl](1-methyl-1H-pyrazol-5-yl)methanone

  • Molecular FormulaC19H28N4O
  • Average mass328.452 Da
  • Monoisotopic mass328.226318 Da
  • ChemSpider ID4967349

More details:

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

[4-(Adamantan-1-yl)-1-piperazinyl](1-methyl-1H-pyrazol-5-yl)methanon [German] [ACD/IUPAC Name]
[4-(Adamantan-1-yl)-1-piperazinyl](1-methyl-1H-pyrazol-5-yl)methanone [ACD/IUPAC Name]
[4-(Adamantan-1-yl)-1-pipérazinyl](1-méthyl-1H-pyrazol-5-yl)méthanone [French] [ACD/IUPAC Name]
[4-(Adamantan-1-yl)piperazin-1-yl](1-methyl-1H-pyrazol-5-yl)methanone
Methanone, (1-methyl-1H-pyrazol-5-yl)(4-tricyclo[3.3.1.13,7]dec-1-yl-1-piperazinyl)- [ACD/Index Name]
(1-methyl-1H-pyrazol-5-yl)[4-(tricyclo[3.3.1.13,7]dec-1-yl)piperazin-1-yl]methanone
(4-Adamantan-1-yl-piperazin-1-yl)-(2-methyl-2H-pyrazol-3-yl)-methanone
[4-(1-adamantyl)piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone
1-(1-adamantyl)-4-[(1-methyl-1H-pyrazol-5-yl)carbonyl]piperazine
955573-97-4 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 489.7±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.6±3.0 kJ/mol
    Flash Point: 250.0±25.9 °C
    Index of Refraction: 1.728
    Molar Refractivity: 93.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.98
    ACD/LogD (pH 5.5): 0.08
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.44
    ACD/LogD (pH 7.4): 1.69
    ACD/BCF (pH 7.4): 9.37
    ACD/KOC (pH 7.4): 138.69
    Polar Surface Area: 41 Å2
    Polarizability: 37.1±0.5 10-24cm3
    Surface Tension: 58.5±7.0 dyne/cm
    Molar Volume: 234.7±7.0 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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-008  (Modified Grain method)
    Subcooled liquid VP: 7.52E-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):  113.4
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  888.15 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.97E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.984E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -11.692  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.882
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4121
   Biowin2 (Non-Linear Model)     :   0.0516
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9522  (months      )
   Biowin4 (Primary Survey Model) :   3.1378  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0958
   Biowin6 (MITI Non-Linear Model):   0.0137
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4931
 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):  0.0001 Pa (7.52E-007 mm Hg)
  Log Koa (Koawin est  ): 13.882
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0299 
       Octanol/air (Koa) model:  18.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.519 
       Mackay model           :  0.705 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 164.0502 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.782 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.612 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2100
      Log Koc:  3.322 

 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 = 0.983 (BCF = 9.616)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  4.97E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.135E+010  hours   (8.896E+008 days)
    Half-Life from Model Lake : 2.329E+011  hours   (9.705E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  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       8.06e-007       1.56         1000       
   Water     19.3            1.44e+003    1000       
   Soil      80.6            2.88e+003    1000       
   Sediment  0.0985          1.3e+004     0          
     Persistence Time: 2.08e+003 hr

    Click to predict properties on the Chemicalize site


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