ChemSpider 2D Image | [3-(4-Fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl][4-(2-furoyl)-1-piperazinyl]methanone | C19H18FN3O4

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

  • Molecular FormulaC19H18FN3O4
  • Average mass371.362 Da
  • Monoisotopic mass371.128143 Da
  • ChemSpider ID4468949

More details:

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

[3-(4-Fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl][4-(2-furoyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
[3-(4-Fluorophényl)-4,5-dihydro-1,2-oxazol-5-yl][4-(2-furoyl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
[3-(4-Fluorphenyl)-4,5-dihydro-1,2-oxazol-5-yl][4-(2-furoyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
Methanone, [3-(4-fluorophenyl)-4,5-dihydro-5-isoxazolyl][4-(2-furanylcarbonyl)-1-piperazinyl]- [ACD/Index Name]
[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl][4-(furan-2-ylcarbonyl)piperazin-1-yl]methanone
[3-(4-Fluoro-phenyl)-4,5-dihydro-isoxazol-5-yl]-[4-(furan-2-carbonyl)-piperazin-1-yl]-methanone
1-{[3-(4-fluorophenyl)-4,5-dihydro-5-isoxazolyl]carbonyl}-4-(2-furoyl)piperazine
3-(4-fluorophenyl)(4,5-dihydroisoxazol-5-yl) 4-(2-furylcarbonyl)piperazinyl ketone

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

MLS000118510 [DBID]
SMR000095451 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 569.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.4±3.0 kJ/mol
Flash Point: 298.1±32.9 °C
Index of Refraction: 1.650
Molar Refractivity: 95.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.05
ACD/LogD (pH 5.5): 1.35
ACD/BCF (pH 5.5): 6.23
ACD/KOC (pH 5.5): 128.97
ACD/LogD (pH 7.4): 1.35
ACD/BCF (pH 7.4): 6.23
ACD/KOC (pH 7.4): 128.97
Polar Surface Area: 75 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 53.7±7.0 dyne/cm
Molar Volume: 261.0±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) =  0.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-010  (Modified Grain method)
    Subcooled liquid VP: 1.67E-008 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):  1761
       log Kow used: 0.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  77.89 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.43E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.218E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.49  (KowWin est)
  Log Kaw used:  -11.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.144
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1811
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8631  (months      )
   Biowin4 (Primary Survey Model) :   3.7363  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0466
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5283
 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):  2.23E-006 Pa (1.67E-008 mm Hg)
  Log Koa (Koawin est  ): 12.144
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.35 
       Octanol/air (Koa) model:  0.342 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  0.965 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.7638 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.399 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.985 (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: 0.49 (estimated)

 Volatilization from Water:
    Henry LC:  5.43E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.078E+010  hours   (8.658E+008 days)
    Half-Life from Model Lake : 2.267E+011  hours   (9.445E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       4.69e-005       2.8          1000       
   Water     47.3            1.44e+003    1000       
   Soil      52.6            2.88e+003    1000       
   Sediment  0.0948          1.3e+004     0          
     Persistence Time: 1.21e+003 hr

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