ChemSpider 2D Image | [1-Benzyl-3-(3-pyridinyl)-1H-pyrazol-4-yl][4-(2-chlorophenyl)-1-piperazinyl]methanone | C26H24ClN5O

[1-Benzyl-3-(3-pyridinyl)-1H-pyrazol-4-yl][4-(2-chlorophenyl)-1-piperazinyl]methanone

  • Molecular FormulaC26H24ClN5O
  • Average mass457.955 Da
  • Monoisotopic mass457.166931 Da
  • ChemSpider ID11073469

More details:

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

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

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

Density: 1.3±0.1 g/cm3
Boiling Point: 694.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.8±3.0 kJ/mol
Flash Point: 373.9±31.5 °C
Index of Refraction: 1.669
Molar Refractivity: 133.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.87
ACD/LogD (pH 5.5): 3.67
ACD/BCF (pH 5.5): 362.06
ACD/KOC (pH 5.5): 2353.63
ACD/LogD (pH 7.4): 3.68
ACD/BCF (pH 7.4): 366.27
ACD/KOC (pH 7.4): 2380.96
Polar Surface Area: 54 Å2
Polarizability: 52.7±0.5 10-24cm3
Surface Tension: 52.7±7.0 dyne/cm
Molar Volume: 356.6±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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  619.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.77E-014  (Modified Grain method)
    Subcooled liquid VP: 2.25E-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):  0.5235
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.045 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.39E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.491E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -16.583  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.573
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3255
   Biowin2 (Non-Linear Model)     :   0.0075
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4794  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9252  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4976
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1731
 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):  3E-009 Pa (2.25E-011 mm Hg)
  Log Koa (Koawin est  ): 20.573
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1E+003 
       Octanol/air (Koa) model:  9.18E+007 
   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 = 105.8403 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.213 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    :  6.184E+005
      Log Koc:  5.791 

 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 = 2.369 (BCF = 234)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  6.39E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.961E+015  hours   (8.17E+013 days)
    Half-Life from Model Lake : 2.139E+016  hours   (8.913E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              29.61  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.29  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       7.93e-008       2.43         1000       
   Water     4.06            4.32e+003    1000       
   Soil      94.2            8.64e+003    1000       
   Sediment  1.7             3.89e+004    0          
     Persistence Time: 8.11e+003 hr

Click to predict properties on the Chemicalize site


Advertisement