ChemSpider 2D Image | [3-(2-Chlorophenyl)-5-methyl-1,2-oxazol-4-yl][4-(2,3-dimethylphenyl)-1-piperazinyl]methanone | C23H24ClN3O2

[3-(2-Chlorophenyl)-5-methyl-1,2-oxazol-4-yl][4-(2,3-dimethylphenyl)-1-piperazinyl]methanone

  • Molecular FormulaC23H24ClN3O2
  • Average mass409.909 Da
  • Monoisotopic mass409.155701 Da
  • ChemSpider ID1138040

More details:

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

[3-(2-Chlorophenyl)-5-methyl-1,2-oxazol-4-yl][4-(2,3-dimethylphenyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
[3-(2-Chlorophényl)-5-méthyl-1,2-oxazol-4-yl][4-(2,3-diméthylphényl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
[3-(2-Chlorphenyl)-5-methyl-1,2-oxazol-4-yl][4-(2,3-dimethylphenyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
Methanone, [3-(2-chlorophenyl)-5-methyl-4-isoxazolyl][4-(2,3-dimethylphenyl)-1-piperazinyl]- [ACD/Index Name]
[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl][4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
[3-(2-Chloro-phenyl)-5-methyl-isoxazol-4-yl]-[4-(2,3-dimethyl-phenyl)-piperazin-1-yl]-methanone
1-{[3-(2-chlorophenyl)-5-methyl-4-isoxazolyl]carbonyl}-4-(2,3-dimethylphenyl)piperazine
4-(2,3-dimethylphenyl)piperazinyl 3-(2-chlorophenyl)-5-methylisoxazol-4-yl ketone
MFCD01343449

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

BIM-0030164.P001 [DBID]
CBMicro_030250 [DBID]
CDS1_004586 [DBID]
DivK1c_005626 [DBID]
ZINC01200484 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 621.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.1±3.0 kJ/mol
    Flash Point: 329.9±31.5 °C
    Index of Refraction: 1.603
    Molar Refractivity: 114.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.66
    ACD/LogD (pH 5.5): 3.63
    ACD/BCF (pH 5.5): 338.56
    ACD/KOC (pH 5.5): 2249.38
    ACD/LogD (pH 7.4): 3.63
    ACD/BCF (pH 7.4): 339.24
    ACD/KOC (pH 7.4): 2253.94
    Polar Surface Area: 50 Å2
    Polarizability: 45.2±0.5 10-24cm3
    Surface Tension: 49.7±3.0 dyne/cm
    Molar Volume: 331.9±3.0 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) =  4.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-011  (Modified Grain method)
    Subcooled liquid VP: 2.28E-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):  0.2489
       log Kow used: 4.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.56771 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.85E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.882E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.72  (KowWin est)
  Log Kaw used:  -12.621  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.341
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5389
   Biowin2 (Non-Linear Model)     :   0.0674
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5531  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8028  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1986
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4723
 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):  3.04E-007 Pa (2.28E-009 mm Hg)
  Log Koa (Koawin est  ): 17.341
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.87 
       Octanol/air (Koa) model:  5.38E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 246.1964 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.521 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.778E+005
      Log Koc:  5.577 

 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 = 2.932 (BCF = 855.5)
       log Kow used: 4.72 (estimated)

 Volatilization from Water:
    Henry LC:  5.85E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.026E+011  hours   (8.443E+009 days)
    Half-Life from Model Lake : 2.211E+012  hours   (9.211E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              66.90  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    66.29  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       5.4e-006        1.04         1000       
   Water     3.32            4.32e+003    1000       
   Soil      88.2            8.64e+003    1000       
   Sediment  8.53            3.89e+004    0          
     Persistence Time: 8.89e+003 hr

    Click to predict properties on the Chemicalize site


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