ChemSpider 2D Image | [1-Benzyl-3-(4-ethylphenyl)-1H-pyrazol-4-yl][4-(2-pyrimidinyl)-1-piperazinyl]methanone | C27H28N6O

[1-Benzyl-3-(4-ethylphenyl)-1H-pyrazol-4-yl][4-(2-pyrimidinyl)-1-piperazinyl]methanone

  • Molecular FormulaC27H28N6O
  • Average mass452.551 Da
  • Monoisotopic mass452.232452 Da
  • ChemSpider ID11030676

More details:

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

[1-Benzyl-3-(4-ethylphenyl)-1H-pyrazol-4-yl][4-(2-pyrimidinyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
[1-Benzyl-3-(4-ethylphenyl)-1H-pyrazol-4-yl][4-(2-pyrimidinyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
[1-Benzyl-3-(4-éthylphényl)-1H-pyrazol-4-yl][4-(2-pyrimidinyl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
Methanone, [3-(4-ethylphenyl)-1-(phenylmethyl)-1H-pyrazol-4-yl][4-(2-pyrimidinyl)-1-piperazinyl]- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 703.8±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.0±3.0 kJ/mol
Flash Point: 379.5±35.7 °C
Index of Refraction: 1.662
Molar Refractivity: 135.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.65
ACD/LogD (pH 5.5): 3.99
ACD/BCF (pH 5.5): 608.87
ACD/KOC (pH 5.5): 3226.56
ACD/LogD (pH 7.4): 4.09
ACD/BCF (pH 7.4): 749.57
ACD/KOC (pH 7.4): 3972.17
Polar Surface Area: 67 Å2
Polarizability: 53.9±0.5 10-24cm3
Surface Tension: 51.3±7.0 dyne/cm
Molar Volume: 367.1±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) =  4.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  629.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29E-014  (Modified Grain method)
    Subcooled liquid VP: 1.23E-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):  0.265
       log Kow used: 4.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.34617 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.85E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.146E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.37  (KowWin est)
  Log Kaw used:  -13.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.491
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7197
   Biowin2 (Non-Linear Model)     :   0.3605
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8372  (months      )
   Biowin4 (Primary Survey Model) :   3.0486  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5177
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5178
 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):  1.64E-009 Pa (1.23E-011 mm Hg)
  Log Koa (Koawin est  ): 17.491
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83E+003 
       Octanol/air (Koa) model:  7.6E+004 
   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 =  84.9232 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.511 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    :  1.269E+005
      Log Koc:  5.103 

 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 = 2.667 (BCF = 464)
       log Kow used: 4.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.85E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.733E+011  hours   (2.805E+010 days)
    Half-Life from Model Lake : 7.345E+012  hours   (3.06E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              49.06  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    48.59  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       0.00113         3.02         1000       
   Water     8               1.44e+003    1000       
   Soil      86.2            2.88e+003    1000       
   Sediment  5.83            1.3e+004     0          
     Persistence Time: 3e+003 hr

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