ChemSpider 2D Image | 1-{3-[4-(4-Fluorophenyl)-1-piperazinyl]propyl}[1,3]oxazolo[5,4-b]pyridin-2(1H)-one | C19H21FN4O2

1-{3-[4-(4-Fluorophenyl)-1-piperazinyl]propyl}[1,3]oxazolo[5,4-b]pyridin-2(1H)-one

  • Molecular FormulaC19H21FN4O2
  • Average mass356.394 Da
  • Monoisotopic mass356.164856 Da
  • ChemSpider ID2333635

More details:






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

1-{3-[4-(4-Fluorophenyl)-1-piperazinyl]propyl}[1,3]oxazolo[5,4-b]pyridin-2(1H)-one [ACD/IUPAC Name]
1-{3-[4-(4-Fluorophényl)-1-pipérazinyl]propyl}[1,3]oxazolo[5,4-b]pyridin-2(1H)-one [French] [ACD/IUPAC Name]
1-{3-[4-(4-fluorophenyl)piperazin-1-yl]propyl}[1,3]oxazolo[5,4-b]pyridin-2(1H)-one
1-{3-[4-(4-Fluorphenyl)-1-piperazinyl]propyl}[1,3]oxazolo[5,4-b]pyridin-2(1H)-on [German] [ACD/IUPAC Name]
Oxazolo[5,4-b]pyridin-2(1H)-one, 1-[3-[4-(4-fluorophenyl)-1-piperazinyl]propyl]- [ACD/Index Name]
1-(3-(4-(4-Fluorophenyl)-1-piperazinyl)propyl)oxazolo(5,4-b)pyridin-2(1H)-one
1-{3-[4-(4-Fluoro-phenyl)-piperazin-1-yl]-propyl}-1H-oxazolo[5,4-b]pyridin-2-one
162254-18-4 [RN]
Oxazolo(5,4-b)pyridin-2(1H)-one, 1-(3-(4-(4-fluorophenyl)-1-piperazinyl)propyl)-
OXAZOLO[5,4-B]PYRIDIN-2(1H)-ONE,1-[3-[4-(4-FLUOROPHENYL)-1-PIPERAZINYL]PROPYL]-

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 536.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.3±3.0 kJ/mol
Flash Point: 278.2±32.9 °C
Index of Refraction: 1.597
Molar Refractivity: 94.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.45
ACD/LogD (pH 5.5): 0.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.78
ACD/LogD (pH 7.4): 1.97
ACD/BCF (pH 7.4): 16.45
ACD/KOC (pH 7.4): 225.93
Polar Surface Area: 49 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 51.9±3.0 dyne/cm
Molar Volume: 277.4±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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.76E-010  (Modified Grain method)
    Subcooled liquid VP: 4.99E-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):  341.8
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1152.5 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 :   6.82E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.903E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -13.555  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.165
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7177
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2341  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9459  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2927
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7427
 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):  6.65E-006 Pa (4.99E-008 mm Hg)
  Log Koa (Koawin est  ): 16.165
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.451 
       Octanol/air (Koa) model:  3.59E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.942 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 180.6474 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.711 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.776E+004
      Log Koc:  4.831 

 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 = 1.308 (BCF = 20.35)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  6.82E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.621E+012  hours   (6.753E+010 days)
    Half-Life from Model Lake : 1.768E+013  hours   (7.367E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.45  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  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       4.59e-008       1.42         1000       
   Water     10.6            4.32e+003    1000       
   Soil      89.3            8.64e+003    1000       
   Sediment  0.12            3.89e+004    0          
     Persistence Time: 5.13e+003 hr




                    

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