ChemSpider 2D Image | [4-(Adamantan-1-yl)-1-piperazinyl](1,3-diphenyl-1H-pyrazol-4-yl)methanone | C30H34N4O

[4-(Adamantan-1-yl)-1-piperazinyl](1,3-diphenyl-1H-pyrazol-4-yl)methanone

  • Molecular FormulaC30H34N4O
  • Average mass466.617 Da
  • Monoisotopic mass466.273254 Da
  • ChemSpider ID3952739

More details:

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

[4-(Adamantan-1-yl)-1-piperazinyl](1,3-diphenyl-1H-pyrazol-4-yl)methanon [German] [ACD/IUPAC Name]
[4-(Adamantan-1-yl)-1-piperazinyl](1,3-diphenyl-1H-pyrazol-4-yl)methanone [ACD/IUPAC Name]
[4-(Adamantan-1-yl)-1-pipérazinyl](1,3-diphényl-1H-pyrazol-4-yl)méthanone [French] [ACD/IUPAC Name]
Methanone, (1,3-diphenyl-1H-pyrazol-4-yl)(4-tricyclo[3.3.1.13,7]dec-1-yl-1-piperazinyl)- [ACD/Index Name]
(1,3-diphenyl-1H-pyrazol-4-yl)[4-(tricyclo[3.3.1.13,7]dec-1-yl)piperazin-1-yl]methanone
(4-Adamantan-1-yl-piperazin-1-yl)-(1,3-diphenyl-1H-pyrazol-4-yl)-methanone
[4-(1-adamantyl)piperazin-1-yl]-(1,3-diphenylpyrazol-4-yl)methanone
1-(1-adamantyl)-4-[(1,3-diphenyl-1H-pyrazol-4-yl)carbonyl]piperazine
4-adamantanylpiperazinyl 1,3-diphenylpyrazol-4-yl ketone
957490-09-4 [RN]

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

AK-968/41922982 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 649.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.7±3.0 kJ/mol
    Flash Point: 346.6±31.5 °C
    Index of Refraction: 1.713
    Molar Refractivity: 139.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.41
    ACD/LogD (pH 5.5): 3.04
    ACD/BCF (pH 5.5): 42.36
    ACD/KOC (pH 5.5): 147.76
    ACD/LogD (pH 7.4): 4.62
    ACD/BCF (pH 7.4): 1619.55
    ACD/KOC (pH 7.4): 5649.27
    Polar Surface Area: 41 Å2
    Polarizability: 55.2±0.5 10-24cm3
    Surface Tension: 56.1±7.0 dyne/cm
    Molar Volume: 355.1±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) =  4.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  620.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.53E-014  (Modified Grain method)
    Subcooled liquid VP: 2.16E-011 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):  0.1602
       log Kow used: 4.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.060202 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.50E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.736E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.52  (KowWin est)
  Log Kaw used:  -16.576  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.096
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6025
   Biowin2 (Non-Linear Model)     :   0.2186
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6909  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9483  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2417
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8360
 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):  2.88E-009 Pa (2.16E-011 mm Hg)
  Log Koa (Koawin est  ): 21.096
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04E+003 
       Octanol/air (Koa) model:  3.06E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.7119 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.863 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.85E+006
      Log Koc:  6.267 

 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 = 2.783 (BCF = 607.1)
       log Kow used: 4.52 (estimated)

 Volatilization from Water:
    Henry LC:  6.5E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.946E+015  hours   (8.107E+013 days)
    Half-Life from Model Lake : 2.123E+016  hours   (8.844E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              57.08  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.55  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       7.94e-008       1.73         1000       
   Water     3.55            4.32e+003    1000       
   Soil      90.8            8.64e+003    1000       
   Sediment  5.68            3.89e+004    0          
     Persistence Time: 8.61e+003 hr

    Click to predict properties on the Chemicalize site


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