ChemSpider 2D Image | [5-(2,4-Dichlorophenyl)-1,2-oxazol-3-yl]{4-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-1-piperazinyl}methanone | C21H23Cl2N5O2

[5-(2,4-Dichlorophenyl)-1,2-oxazol-3-yl]{4-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-1-piperazinyl}methanone

  • Molecular FormulaC21H23Cl2N5O2
  • Average mass448.346 Da
  • Monoisotopic mass447.122894 Da
  • ChemSpider ID12533177

More details:

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

[5-(2,4-Dichlorophenyl)-1,2-oxazol-3-yl]{4-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-1-piperazinyl}methanone [ACD/IUPAC Name]
[5-(2,4-Dichlorophényl)-1,2-oxazol-3-yl]{4-[(1-éthyl-5-méthyl-1H-pyrazol-4-yl)méthyl]-1-pipérazinyl}méthanone [French] [ACD/IUPAC Name]
[5-(2,4-Dichlorphenyl)-1,2-oxazol-3-yl]{4-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-1-piperazinyl}methanon [German] [ACD/IUPAC Name]
Methanone, [5-(2,4-dichlorophenyl)-3-isoxazolyl][4-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-1-piperazinyl]- [ACD/Index Name]
[5-(2,4-dichlorophenyl)-1,2-oxazol-3-yl]{4-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}methanone
[5-(2,4-Dichloro-phenyl)-isoxazol-3-yl]-[4-(1-ethyl-5-methyl-1H-pyrazol-4-ylmethyl)-piperazin-1-yl]-methanone

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

Density: 1.4±0.1 g/cm3
Boiling Point: 622.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.3±3.0 kJ/mol
Flash Point: 330.5±31.5 °C
Index of Refraction: 1.663
Molar Refractivity: 118.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.11
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 38.28
ACD/KOC (pH 5.5): 357.77
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 100.02
ACD/KOC (pH 7.4): 934.75
Polar Surface Area: 67 Å2
Polarizability: 46.9±0.5 10-24cm3
Surface Tension: 51.8±7.0 dyne/cm
Molar Volume: 318.8±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) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-012  (Modified Grain method)
    Subcooled liquid VP: 4.75E-010 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):  2.644
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.106 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.38E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.396E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -16.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.242
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2288
   Biowin2 (Non-Linear Model)     :   0.0018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4113  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7191  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4120
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0011
 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):  6.33E-008 Pa (4.75E-010 mm Hg)
  Log Koa (Koawin est  ): 19.242
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  47.4 
       Octanol/air (Koa) model:  4.29E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 235.5563 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.545 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    :  3.344E+005
      Log Koc:  5.524 

 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 = 1.790 (BCF = 61.63)
       log Kow used: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  2.38E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.209E+014  hours   (2.17E+013 days)
    Half-Life from Model Lake : 5.682E+015  hours   (2.368E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               8.20  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.05  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       1.4e-008        1.09         1000       
   Water     5.65            4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  0.291           3.89e+004    0          
     Persistence Time: 7.09e+003 hr

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