ChemSpider 2D Image | [4-(Adamantan-1-yl)-1-piperazinyl](4-chloro-1-methyl-1H-pyrazol-5-yl)methanone | C19H27ClN4O

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

  • Molecular FormulaC19H27ClN4O
  • Average mass362.897 Da
  • Monoisotopic mass362.187347 Da
  • ChemSpider ID3769578

More details:

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

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

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 521.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.5±3.0 kJ/mol
    Flash Point: 269.4±30.1 °C
    Index of Refraction: 1.737
    Molar Refractivity: 98.1±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.44
    ACD/LogD (pH 5.5): 0.88
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 10.53
    ACD/LogD (pH 7.4): 2.43
    ACD/BCF (pH 7.4): 35.58
    ACD/KOC (pH 7.4): 375.40
    Polar Surface Area: 41 Å2
    Polarizability: 38.9±0.5 10-24cm3
    Surface Tension: 59.6±7.0 dyne/cm
    Molar Volume: 244.0±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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.27E-009  (Modified Grain method)
    Subcooled liquid VP: 2.58E-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):  19.81
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  199.48 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.68E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.029E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -11.823  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.653
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2133
   Biowin2 (Non-Linear Model)     :   0.0044
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6695  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9228  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0087
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7999
 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):  3.44E-005 Pa (2.58E-007 mm Hg)
  Log Koa (Koawin est  ): 14.653
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0872 
       Octanol/air (Koa) model:  110 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.759 
       Mackay model           :  0.875 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 154.3186 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.832 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.817 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3472
      Log Koc:  3.541 

 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 = 1.479 (BCF = 30.15)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  3.68E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.031E+010  hours   (1.263E+009 days)
    Half-Life from Model Lake : 3.306E+011  hours   (1.378E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.48  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.37  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       4.6e-007        1.66         1000       
   Water     8.16            4.32e+003    1000       
   Soil      91.7            8.64e+003    1000       
   Sediment  0.151           3.89e+004    0          
     Persistence Time: 5.94e+003 hr

    Click to predict properties on the Chemicalize site


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