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ChemSpider 2D Image | 1-(4-Benzyl-1-piperazinyl)-1-oxo-2-propanyl 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate | C25H25ClFN3O4

1-(4-Benzyl-1-piperazinyl)-1-oxo-2-propanyl 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

  • Molecular FormulaC25H25ClFN3O4
  • Average mass485.935 Da
  • Monoisotopic mass485.151764 Da
  • ChemSpider ID4149689

More details:

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

1-(4-Benzyl-1-piperazinyl)-1-oxo-2-propanyl 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate [ACD/IUPAC Name]
1-(4-Benzyl-1-piperazinyl)-1-oxo-2-propanyl-3-(2-chlor-6-fluorphenyl)-5-methyl-1,2-oxazol-4-carboxylat [German] [ACD/IUPAC Name]
3-(2-Chloro-6-fluorophényl)-5-méthyl-1,2-oxazole-4-carboxylate de 1-(4-benzyl-1-pipérazinyl)-1-oxo-2-propanyle [French] [ACD/IUPAC Name]
4-Isoxazolecarboxylic acid, 3-(2-chloro-6-fluorophenyl)-5-methyl-, 1-methyl-2-oxo-2-[4-(phenylmethyl)-1-piperazinyl]ethyl ester [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: 637.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.1±3.0 kJ/mol
Flash Point: 339.0±31.5 °C
Index of Refraction: 1.586
Molar Refractivity: 124.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.09
ACD/LogD (pH 5.5): 4.02
ACD/BCF (pH 5.5): 569.91
ACD/KOC (pH 5.5): 2702.28
ACD/LogD (pH 7.4): 4.30
ACD/BCF (pH 7.4): 1098.59
ACD/KOC (pH 7.4): 5209.07
Polar Surface Area: 76 Å2
Polarizability: 49.4±0.5 10-24cm3
Surface Tension: 51.8±3.0 dyne/cm
Molar Volume: 371.0±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) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.48E-013  (Modified Grain method)
    Subcooled liquid VP: 2.15E-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):  0.2784
       log Kow used: 4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.589 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.32E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.718E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -15.753  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.853
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1144
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2901  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0775  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2443
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6869
 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):  2.87E-008 Pa (2.15E-010 mm Hg)
  Log Koa (Koawin est  ): 19.853
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  105 
       Octanol/air (Koa) model:  1.75E+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 = 138.6415 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.926 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    :  3.748E+006
      Log Koc:  6.574 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.838E-002  L/mol-sec
  Kb Half-Life at pH 8:     282.672  days   
  Kb Half-Life at pH 7:       7.739  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.456 (BCF = 285.8)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  4.32E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.988E+014  hours   (1.245E+013 days)
    Half-Life from Model Lake : 3.259E+015  hours   (1.358E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              34.83  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.47  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       5.04e-008       1.85         1000       
   Water     3.95            4.32e+003    1000       
   Soil      93.8            8.64e+003    1000       
   Sediment  2.21            3.89e+004    0          
     Persistence Time: 8.2e+003 hr

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