ChemSpider 2D Image | 2-(4-Chlorophenoxy)-N-[2-methoxy-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-methylpropanamide | C23H20ClN3O4

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

  • Molecular FormulaC23H20ClN3O4
  • Average mass437.876 Da
  • Monoisotopic mass437.114227 Da
  • ChemSpider ID4997471

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

2-(4-Chlorophenoxy)-N-[2-methoxy-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-methylpropanamide [ACD/IUPAC Name]
2-(4-Chlorophénoxy)-N-[2-méthoxy-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phényl]-2-méthylpropanamide [French] [ACD/IUPAC Name]
2-(4-Chlorphenoxy)-N-[2-methoxy-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-methylpropanamid [German] [ACD/IUPAC Name]
Propanamide, 2-(4-chlorophenoxy)-N-(2-methoxy-5-oxazolo[4,5-b]pyridin-2-ylphenyl)-2-methyl- [ACD/Index Name]
2-(4-chlorophenoxy)-N-(2-methoxy-5-[1,3]oxazolo[4,5-b]pyridin-2-ylphenyl)-2-methylpropanamide
2-(4-Chloro-phenoxy)-N-(2-methoxy-5-oxazolo[4,5-b]pyridin-2-yl-phenyl)-2-methyl-propionamide
886635-82-1 [RN]
AC1O6AKE
AGN-PC-0LUDQN
AKOS000463460
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ASN 13692395 [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: 604.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.9±3.0 kJ/mol
    Flash Point: 319.7±31.5 °C
    Index of Refraction: 1.641
    Molar Refractivity: 118.5±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.04
    ACD/LogD (pH 5.5): 4.95
    ACD/BCF (pH 5.5): 3378.44
    ACD/KOC (pH 5.5): 11680.12
    ACD/LogD (pH 7.4): 4.95
    ACD/BCF (pH 7.4): 3378.49
    ACD/KOC (pH 7.4): 11680.31
    Polar Surface Area: 86 Å2
    Polarizability: 47.0±0.5 10-24cm3
    Surface Tension: 53.8±3.0 dyne/cm
    Molar Volume: 328.6±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) =  4.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  615.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.27E-014  (Modified Grain method)
    Subcooled liquid VP: 2.82E-011 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):  0.36
       log Kow used: 4.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6937 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.003E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.32  (KowWin est)
  Log Kaw used:  -17.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.437
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6467
   Biowin2 (Non-Linear Model)     :   0.5597
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6423  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2569  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0837
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3053
 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):  3.76E-009 Pa (2.82E-011 mm Hg)
  Log Koa (Koawin est  ): 21.437
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  798 
       Octanol/air (Koa) model:  6.71E+008 
   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 =  42.4628 E-12 cm3/molecule-sec
      Half-Life =     0.252 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.023 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    :  4.429E+005
      Log Koc:  5.646 

 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 = 2.630 (BCF = 426.6)
       log Kow used: 4.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.552E+015  hours   (2.73E+014 days)
    Half-Life from Model Lake : 7.147E+016  hours   (2.978E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              46.35  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    45.90  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       1.77e-008       6.05         1000       
   Water     3.75            4.32e+003    1000       
   Soil      92.6            8.64e+003    1000       
   Sediment  3.67            3.89e+004    0          
     Persistence Time: 8.39e+003 hr

    Click to predict properties on the Chemicalize site


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