ChemSpider 2D Image | 3-(2-{4-[3-(Trifluoromethyl)phenyl]-1-piperazinyl}ethyl)[1,3]oxazolo[4,5-b]pyridin-2(3H)-one | C19H19F3N4O2

3-(2-{4-[3-(Trifluoromethyl)phenyl]-1-piperazinyl}ethyl)[1,3]oxazolo[4,5-b]pyridin-2(3H)-one

  • Molecular FormulaC19H19F3N4O2
  • Average mass392.375 Da
  • Monoisotopic mass392.145996 Da
  • ChemSpider ID2300160

More details:

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

3-(2-{4-[3-(Trifluormethyl)phenyl]-1-piperazinyl}ethyl)[1,3]oxazolo[4,5-b]pyridin-2(3H)-on [German] [ACD/IUPAC Name]
3-(2-{4-[3-(Trifluoromethyl)phenyl]-1-piperazinyl}ethyl)[1,3]oxazolo[4,5-b]pyridin-2(3H)-one [ACD/IUPAC Name]
3-(2-{4-[3-(Trifluorométhyl)phényl]-1-pipérazinyl}éthyl)[1,3]oxazolo[4,5-b]pyridin-2(3H)-one [French] [ACD/IUPAC Name]
3-(2-{4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl}ethyl)[1,3]oxazolo[4,5-b]pyridin-2(3H)-one
Oxazolo[4,5-b]pyridin-2(3H)-one, 3-[2-[4-[3-(trifluoromethyl)phenyl]-1-piperazinyl]ethyl]- [ACD/Index Name]
134336-98-4 [RN]
3-(2-(4-(3-(trifluoromethyl)phenyl)-1-piperazinyl)ethyl)oxazolo(4,5-b)pyridin-2(3H)-one
3-{2-[4-(3-Trifluoromethyl-phenyl)-piperazin-1-yl]-ethyl}-3H-oxazolo[4,5-b]pyridin-2-one
Oxazolo(4,5-b)pyridin-2(3H)-one, 3-(2-(4-(3-(trifluoromethyl)phenyl)-1-piperazinyl)ethyl)-
OXAZOLO[4,5-B]PYRIDIN-2(3H)-ONE,3-(2-(4-(3-(TRIFLUOROMETHYL)PHENYL)-(PIPERAZIN-1-YL))ETHYL)-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 522.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.5±3.0 kJ/mol
Flash Point: 269.5±32.9 °C
Index of Refraction: 1.568
Molar Refractivity: 94.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.91
ACD/LogD (pH 5.5): 1.77
ACD/BCF (pH 5.5): 6.58
ACD/KOC (pH 5.5): 59.30
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 96.64
ACD/KOC (pH 7.4): 870.73
Polar Surface Area: 49 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 46.8±3.0 dyne/cm
Molar Volume: 290.2±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) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.51E-010  (Modified Grain method)
    Subcooled liquid VP: 6.88E-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):  34.15
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  93.741 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 :   3.83E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.287E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  -12.805  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.325
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4452
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0486  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6061  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4144
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7686
 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):  9.17E-006 Pa (6.88E-008 mm Hg)
  Log Koa (Koawin est  ): 16.325
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.327 
       Octanol/air (Koa) model:  5.19E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.922 
       Mackay model           :  0.963 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.9448 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.493 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.943 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.619E+005
      Log Koc:  5.209 

 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 = 2.012 (BCF = 102.8)
       log Kow used: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  3.83E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.028E+011  hours   (1.262E+010 days)
    Half-Life from Model Lake : 3.303E+012  hours   (1.376E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              13.49  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.31  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       1.27e-007       2.99         1000       
   Water     4.76            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.548           3.89e+004    0          
     Persistence Time: 7.61e+003 hr

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