ChemSpider 2D Image | 3-[2-(4-Chlorophenyl)-2-oxoethyl][1,3]oxazolo[4,5-b]pyridin-2(3H)-one | C14H9ClN2O3

3-[2-(4-Chlorophenyl)-2-oxoethyl][1,3]oxazolo[4,5-b]pyridin-2(3H)-one

  • Molecular FormulaC14H9ClN2O3
  • Average mass288.686 Da
  • Monoisotopic mass288.030182 Da
  • ChemSpider ID2027917

More details:

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

3-[2-(4-Chlorophenyl)-2-oxoethyl][1,3]oxazolo[4,5-b]pyridin-2(3H)-one [ACD/IUPAC Name]
3-[2-(4-Chlorophényl)-2-oxoéthyl][1,3]oxazolo[4,5-b]pyridin-2(3H)-one [French] [ACD/IUPAC Name]
3-[2-(4-chlorophenyl)-2-oxoethyl]-2,3-dihydropyrido[2,3-d][1,3]oxazol-2-one
3-[2-(4-Chlorphenyl)-2-oxoethyl][1,3]oxazolo[4,5-b]pyridin-2(3H)-on [German] [ACD/IUPAC Name]
Oxazolo[4,5-b]pyridin-2(3H)-one, 3-[2-(4-chlorophenyl)-2-oxoethyl]- [ACD/Index Name]
3-(2-(4-chlorophenyl)-2-oxoethyl)oxazolo[4,5-b]pyridin-2(3H)-one
3-[2-(4-CHLOROPHENYL)-2-OXOETHYL]-[1,3]OXAZOLO[4,5-B]PYRIDIN-2-ONE
MFCD00221339

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

ZINC00127110 [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: 494.6±53.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.2±3.0 kJ/mol
    Flash Point: 252.9±30.9 °C
    Index of Refraction: 1.640
    Molar Refractivity: 71.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.86
    ACD/LogD (pH 5.5): 2.62
    ACD/BCF (pH 5.5): 57.58
    ACD/KOC (pH 5.5): 630.91
    ACD/LogD (pH 7.4): 2.63
    ACD/BCF (pH 7.4): 58.34
    ACD/KOC (pH 7.4): 639.25
    Polar Surface Area: 60 Å2
    Polarizability: 28.5±0.5 10-24cm3
    Surface Tension: 60.6±3.0 dyne/cm
    Molar Volume: 199.3±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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-008  (Modified Grain method)
    Subcooled liquid VP: 8.66E-007 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):  18.11
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1967.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.964E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -10.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.491
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3595
   Biowin2 (Non-Linear Model)     :   0.0150
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0712  (months      )
   Biowin4 (Primary Survey Model) :   3.4186  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0072
   Biowin6 (MITI Non-Linear Model):   0.0186
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0410
 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):  0.000115 Pa (8.66E-007 mm Hg)
  Log Koa (Koawin est  ): 13.491
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.026 
       Octanol/air (Koa) model:  7.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.484 
       Mackay model           :  0.675 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.2347 E-12 cm3/molecule-sec
      Half-Life =     1.299 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.587 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.58 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  379.8
      Log Koc:  2.580 

 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 = 1.072 (BCF = 11.8)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.128E+008  hours   (2.137E+007 days)
    Half-Life from Model Lake : 5.594E+009  hours   (2.331E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       2.14e-005       31.2         1000       
   Water     9.42            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.614           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

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