ChemSpider 2D Image | Methyl [2-oxo-5-phenyl-7-(trifluoromethyl)[1,3]oxazolo[5,4-b]pyridin-1(2H)-yl]acetate | C16H11F3N2O4

Methyl [2-oxo-5-phenyl-7-(trifluoromethyl)[1,3]oxazolo[5,4-b]pyridin-1(2H)-yl]acetate

  • Molecular FormulaC16H11F3N2O4
  • Average mass352.265 Da
  • Monoisotopic mass352.067078 Da
  • ChemSpider ID350056

More details:

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

[2-Oxo-5-phényl-7-(trifluorométhyl)[1,3]oxazolo[5,4-b]pyridin-1(2H)-yl]acétate de méthyle [French] [ACD/IUPAC Name]
Methyl [2-oxo-5-phenyl-7-(trifluoromethyl)[1,3]oxazolo[5,4-b]pyridin-1(2H)-yl]acetate [ACD/IUPAC Name]
Methyl-[2-oxo-5-phenyl-7-(trifluormethyl)[1,3]oxazolo[5,4-b]pyridin-1(2H)-yl]acetat [German] [ACD/IUPAC Name]
Oxazolo[5,4-b]pyridine-1(2H)-acetic acid, 2-oxo-5-phenyl-7-(trifluoromethyl)-, methyl ester [ACD/Index Name]
Methyl (2-oxo-5-phenyl-7-(trifluoromethyl)[1,3]oxazolo[5,4-b]pyridin-1(2H)-yl)acetate

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

AIDS153083 [DBID]
AIDS-153083 [DBID]
NCI60_035418 [DBID]
NSC699023 [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: 475.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.9±3.0 kJ/mol
Flash Point: 241.6±31.5 °C
Index of Refraction: 1.544
Molar Refractivity: 77.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.22
ACD/LogD (pH 5.5): 3.03
ACD/BCF (pH 5.5): 117.78
ACD/KOC (pH 5.5): 1057.00
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 117.78
ACD/KOC (pH 7.4): 1057.00
Polar Surface Area: 69 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 246.7±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) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.41E-008  (Modified Grain method)
    Subcooled liquid VP: 1.06E-006 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):  1.549
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3869 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 :   7.52E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.212E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -5.512  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.712
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4412
   Biowin2 (Non-Linear Model)     :   0.3154
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0232  (months      )
   Biowin4 (Primary Survey Model) :   3.4926  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1136
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6219
 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):  0.000141 Pa (1.06E-006 mm Hg)
  Log Koa (Koawin est  ): 9.712
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0212 
       Octanol/air (Koa) model:  0.00126 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.434 
       Mackay model           :  0.629 
       Octanol/air (Koa) model:  0.0919 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.6609 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.516 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.810000 E-17 cm3/molecule-sec
      Half-Life =     1.415 Days (at 7E11 mol/cm3)
      Half-Life =     33.956 Hrs
   Fraction sorbed to airborne particulates (phi): 0.532 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.266E+004
      Log Koc:  4.103 

 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 = 2.535 (BCF = 343.1)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  7.52E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.461E+004  hours   (608.9 days)
    Half-Life from Model Lake : 1.596E+005  hours   (6650 days)

 Removal In Wastewater Treatment:
    Total removal:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  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       0.0621          2.78         1000       
   Water     12.1            1.44e+003    1000       
   Soil      81.9            2.88e+003    1000       
   Sediment  5.9             1.3e+004     0          
     Persistence Time: 1.85e+003 hr

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