ChemSpider 2D Image | {3-[4-(4-Methyl-1-piperazinyl)phenyl]-1H-pyrazol-1-yl}[4-(2-methyl-2-propanyl)phenyl]methanone | C25H30N4O

{3-[4-(4-Methyl-1-piperazinyl)phenyl]-1H-pyrazol-1-yl}[4-(2-methyl-2-propanyl)phenyl]methanone

  • Molecular FormulaC25H30N4O
  • Average mass402.532 Da
  • Monoisotopic mass402.241974 Da
  • ChemSpider ID1221893

More details:

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

{3-[4-(4-Methyl-1-piperazinyl)phenyl]-1H-pyrazol-1-yl}[4-(2-methyl-2-propanyl)phenyl]methanon [German] [ACD/IUPAC Name]
{3-[4-(4-Methyl-1-piperazinyl)phenyl]-1H-pyrazol-1-yl}[4-(2-methyl-2-propanyl)phenyl]methanone [ACD/IUPAC Name]
{3-[4-(4-Méthyl-1-pipérazinyl)phényl]-1H-pyrazol-1-yl}[4-(2-méthyl-2-propanyl)phényl]méthanone [French] [ACD/IUPAC Name]
Methanone, [4-(1,1-dimethylethyl)phenyl][3-[4-(4-methyl-1-piperazinyl)phenyl]-1H-pyrazol-1-yl]- [ACD/Index Name]
(4-(TERT-BUTYL)PHENYL)(3-(4-(4-METHYLPIPERAZINO)PHENYL)-1H-PYRAZOL-1-YL)METHANONE
[4-(tert-butyl)phenyl]{3-[4-(4-methylpiperazino)phenyl]-1H-pyrazol-1-yl}methanone
1-{4-[1-(4-tert-butylbenzoyl)-1H-pyrazol-3-yl]phenyl}-4-methylpiperazine
955976-48-4 [RN]
MFCD03617486 [MDL number]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 584.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.3±3.0 kJ/mol
    Flash Point: 307.0±32.9 °C
    Index of Refraction: 1.606
    Molar Refractivity: 123.1±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.16
    ACD/LogD (pH 5.5): 2.97
    ACD/BCF (pH 5.5): 38.81
    ACD/KOC (pH 5.5): 144.05
    ACD/LogD (pH 7.4): 4.53
    ACD/BCF (pH 7.4): 1393.64
    ACD/KOC (pH 7.4): 5173.38
    Polar Surface Area: 41 Å2
    Polarizability: 48.8±0.5 10-24cm3
    Surface Tension: 42.8±7.0 dyne/cm
    Molar Volume: 357.0±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) =  5.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.82E-011  (Modified Grain method)
    Subcooled liquid VP: 5.4E-009 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):  0.4882
       log Kow used: 5.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.9809 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.01E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.144E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.61  (KowWin est)
  Log Kaw used:  -10.910  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.520
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0385
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5879  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5375  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4247
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4005
 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):  7.2E-007 Pa (5.4E-009 mm Hg)
  Log Koa (Koawin est  ): 16.520
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.17 
       Octanol/air (Koa) model:  8.13E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 281.6578 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.342 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.662E+004
      Log Koc:  4.669 

 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 = 3.619 (BCF = 4155)
       log Kow used: 5.61 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.903E+009  hours   (1.626E+008 days)
    Half-Life from Model Lake : 4.257E+010  hours   (1.774E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              89.52  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.77  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       8.6e-005        0.912        1000       
   Water     1.78            4.32e+003    1000       
   Soil      68.1            8.64e+003    1000       
   Sediment  30.1            3.89e+004    0          
     Persistence Time: 1.15e+004 hr

    Click to predict properties on the Chemicalize site


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