ChemSpider 2D Image | 3-[2-(4-Phenyl-1-piperazinyl)ethyl][1,3]oxazolo[4,5-b]pyridin-2(3H)-one | C18H20N4O2

3-[2-(4-Phenyl-1-piperazinyl)ethyl][1,3]oxazolo[4,5-b]pyridin-2(3H)-one

  • Molecular FormulaC18H20N4O2
  • Average mass324.377 Da
  • Monoisotopic mass324.158630 Da
  • ChemSpider ID2299841

More details:

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

3-[2-(4-Phenyl-1-piperazinyl)ethyl][1,3]oxazolo[4,5-b]pyridin-2(3H)-on [German] [ACD/IUPAC Name]
3-[2-(4-Phenyl-1-piperazinyl)ethyl][1,3]oxazolo[4,5-b]pyridin-2(3H)-one [ACD/IUPAC Name]
3-[2-(4-Phényl-1-pipérazinyl)éthyl][1,3]oxazolo[4,5-b]pyridin-2(3H)-one [French] [ACD/IUPAC Name]
3-[2-(4-phenylpiperazin-1-yl)ethyl][1,3]oxazolo[4,5-b]pyridin-2(3H)-one
Oxazolo[4,5-b]pyridin-2(3H)-one, 3-[2-(4-phenyl-1-piperazinyl)ethyl]- [ACD/Index Name]
134336-97-3 [RN]
3-(2-(4-Phenyl-1-piperazinyl)ethyl)oxazolo(4,5-b)pyridin-2(3H)-one
3-[2-(4-Phenyl-piperazin-1-yl)-ethyl]-3H-oxazolo[4,5-b]pyridin-2-one
Oxazolo(4,5-b)pyridin-2(3H)-one, 3-(2-(4-phenyl-1-piperazinyl)ethyl)-

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

S 12813 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 511.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.3±3.0 kJ/mol
Flash Point: 263.3±32.9 °C
Index of Refraction: 1.618
Molar Refractivity: 90.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.59
ACD/LogD (pH 5.5): 0.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.06
ACD/LogD (pH 7.4): 1.89
ACD/BCF (pH 7.4): 15.09
ACD/KOC (pH 7.4): 225.05
Polar Surface Area: 49 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 54.4±3.0 dyne/cm
Molar Volume: 256.7±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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-009  (Modified Grain method)
    Subcooled liquid VP: 8.38E-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):  586.3
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4159.2 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 :   4.40E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.862E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -13.745  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.305
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2357
   Biowin2 (Non-Linear Model)     :   0.0076
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7339  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9835  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2561
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6459
 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):  1.12E-005 Pa (8.38E-008 mm Hg)
  Log Koa (Koawin est  ): 16.305
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.268 
       Octanol/air (Koa) model:  4.95E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.907 
       Mackay model           :  0.956 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 276.3217 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.870 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.931 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.268E+004
      Log Koc:  4.356 

 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 = 1.270 (BCF = 18.64)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  4.4E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.397E+012  hours   (9.986E+010 days)
    Half-Life from Model Lake : 2.614E+013  hours   (1.089E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  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       1.86e-008       0.929        1000       
   Water     11.3            4.32e+003    1000       
   Soil      88.6            8.64e+003    1000       
   Sediment  0.115           3.89e+004    0          
     Persistence Time: 4.94e+003 hr

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