ChemSpider 2D Image | [3-(4-Chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl][4-(2-furoyl)-1-piperazinyl]methanone | C19H18ClN3O4

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

  • Molecular FormulaC19H18ClN3O4
  • Average mass387.817 Da
  • Monoisotopic mass387.098572 Da
  • ChemSpider ID2410070

More details:

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

[3-(4-Chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl][4-(2-furoyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
[3-(4-Chlorophényl)-4,5-dihydro-1,2-oxazol-5-yl][4-(2-furoyl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
[3-(4-Chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl][4-(2-furoyl)piperazin-1-yl]methanone
[3-(4-Chloro-phenyl)-4,5-dihydro-isoxazol-5-yl]-[4-(furan-2-carbonyl)-piperazin-1-yl]-methanone
[3-(4-Chlorphenyl)-4,5-dihydro-1,2-oxazol-5-yl][4-(2-furoyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
Methanone, [3-(4-chlorophenyl)-4,5-dihydro-5-isoxazolyl][4-(2-furanylcarbonyl)-1-piperazinyl]- [ACD/Index Name]
[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone
[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl][4-(furan-2-ylcarbonyl)piperazin-1-yl]methanone
1-{[3-(4-chlorophenyl)-4,5-dihydro-5-isoxazolyl]carbonyl}-4-(2-furoyl)piperazine
3-(4-chlorophenyl)(4,5-dihydroisoxazol-5-yl) 4-(2-furylcarbonyl)piperazinyl ketone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/43211282 [DBID]
BAS 09529401 [DBID]
ChemDiv3_015078 [DBID]
MLS000529315 [DBID]
SMR000121790 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 592.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.3±3.0 kJ/mol
    Flash Point: 312.0±32.9 °C
    Index of Refraction: 1.670
    Molar Refractivity: 100.0±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.60
    ACD/LogD (pH 5.5): 1.90
    ACD/BCF (pH 5.5): 16.49
    ACD/KOC (pH 5.5): 258.78
    ACD/LogD (pH 7.4): 1.90
    ACD/BCF (pH 7.4): 16.49
    ACD/KOC (pH 7.4): 258.78
    Polar Surface Area: 75 Å2
    Polarizability: 39.6±0.5 10-24cm3
    Surface Tension: 57.1±7.0 dyne/cm
    Molar Volume: 267.5±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) =  0.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.29E-011  (Modified Grain method)
    Subcooled liquid VP: 4.78E-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):  582.8
       log Kow used: 0.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.039 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.45E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.881E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.93  (KowWin est)
  Log Kaw used:  -11.851  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.781
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8008
   Biowin2 (Non-Linear Model)     :   0.7045
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0271  (months      )
   Biowin4 (Primary Survey Model) :   3.5337  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0136
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9306
 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):  6.37E-007 Pa (4.78E-009 mm Hg)
  Log Koa (Koawin est  ): 12.781
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.71 
       Octanol/air (Koa) model:  1.48 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.4792 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.419 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.226E+005
      Log Koc:  5.088 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.93 (estimated)

 Volatilization from Water:
    Henry LC:  3.45E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.342E+010  hours   (1.393E+009 days)
    Half-Life from Model Lake : 3.646E+011  hours   (1.519E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.000103        2.84         1000       
   Water     44              1.44e+003    1000       
   Soil      55.9            2.88e+003    1000       
   Sediment  0.093           1.3e+004     0          
     Persistence Time: 1.27e+003 hr

    Click to predict properties on the Chemicalize site


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