ChemSpider 2D Image | 3-Chloro-N-[2-methoxy-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-4-methylbenzamide | C21H16ClN3O3

3-Chloro-N-[2-methoxy-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-4-methylbenzamide

  • Molecular FormulaC21H16ClN3O3
  • Average mass393.823 Da
  • Monoisotopic mass393.088013 Da
  • ChemSpider ID4997397

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

3-Chlor-N-[2-methoxy-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-4-methylbenzamid [German] [ACD/IUPAC Name]
3-Chloro-N-[2-methoxy-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-4-methylbenzamide [ACD/IUPAC Name]
3-Chloro-N-[2-méthoxy-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phényl]-4-méthylbenzamide [French] [ACD/IUPAC Name]
Benzamide, 3-chloro-N-(2-methoxy-5-oxazolo[4,5-b]pyridin-2-ylphenyl)-4-methyl- [ACD/Index Name]
3-chloro-N-(2-methoxy-5-[1,3]oxazolo[4,5-b]pyridin-2-ylphenyl)-4-methylbenzamide
3-Chloro-N-(2-methoxy-5-oxazolo[4,5-b]pyridin-2-yl-phenyl)-4-methyl-benzamide
887690-74-6 [RN]
AC1O6AFP
AGN-PC-0LUDOM
AKOS000474844
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ASN 13692245 [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: 496.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.5±3.0 kJ/mol
    Flash Point: 254.2±28.7 °C
    Index of Refraction: 1.671
    Molar Refractivity: 108.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.10
    ACD/LogD (pH 5.5): 4.46
    ACD/BCF (pH 5.5): 1435.34
    ACD/KOC (pH 5.5): 6329.17
    ACD/LogD (pH 7.4): 4.46
    ACD/BCF (pH 7.4): 1435.31
    ACD/KOC (pH 7.4): 6329.02
    Polar Surface Area: 77 Å2
    Polarizability: 42.9±0.5 10-24cm3
    Surface Tension: 57.6±3.0 dyne/cm
    Molar Volume: 289.2±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.57E-013  (Modified Grain method)
    Subcooled liquid VP: 1.17E-010 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):  1.649
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1323 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.57E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.122E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -16.509  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.379
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7744
   Biowin2 (Non-Linear Model)     :   0.7145
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9351  (months      )
   Biowin4 (Primary Survey Model) :   3.3282  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0156
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2663
 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):  1.56E-008 Pa (1.17E-010 mm Hg)
  Log Koa (Koawin est  ): 20.379
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  192 
       Octanol/air (Koa) model:  5.87E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.6142 E-12 cm3/molecule-sec
      Half-Life =     0.292 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.506 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.607E+005
      Log Koc:  5.206 

 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 = 2.282 (BCF = 191.3)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  7.57E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.535E+015  hours   (6.395E+013 days)
    Half-Life from Model Lake : 1.674E+016  hours   (6.977E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              24.50  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.23  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       4.69e-008       7.01         1000       
   Water     8.66            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.88            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

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