ChemSpider 2D Image | 2-[4-({[4-Chloro-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]amino}methyl)-2-methoxyphenoxy]acetamide | C22H19ClN4O4

2-[4-({[4-Chloro-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]amino}methyl)-2-methoxyphenoxy]acetamide

  • Molecular FormulaC22H19ClN4O4
  • Average mass438.864 Da
  • Monoisotopic mass438.109497 Da
  • ChemSpider ID4986330

More details:

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

2-[4-({[4-Chlor-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]amino}methyl)-2-methoxyphenoxy]acetamid [German] [ACD/IUPAC Name]
2-[4-({[4-Chloro-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]amino}methyl)-2-methoxyphenoxy]acetamide [ACD/IUPAC Name]
2-[4-({[4-Chloro-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phényl]amino}méthyl)-2-méthoxyphénoxy]acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[4-[[(4-chloro-3-oxazolo[4,5-b]pyridin-2-ylphenyl)amino]methyl]-2-methoxyphenoxy]- [ACD/Index Name]
2-(4-{[(4-chloro-3-[1,3]oxazolo[4,5-b]pyridin-2-ylphenyl)amino]methyl}-2-methoxyphenoxy)acetamide
2-[4-[[4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)anilino]methyl]-2-methoxyphenoxy]acetamide
2-{4-[(4-chloro-3-[1,3]oxazolo[4,5-b]pyridin-2-ylanilino)methyl]-2-methoxyphenoxy}acetamide
2-{4-[(4-Chloro-3-oxazolo[4,5-b]pyridin-2-yl-phenylamino)-methyl]-2-methoxy-phenoxy}-acetamide
879070-79-8 [RN]
AC1O5L6U
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 15389541 [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: 681.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.0±3.0 kJ/mol
    Flash Point: 365.9±31.5 °C
    Index of Refraction: 1.669
    Molar Refractivity: 117.7±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.63
    ACD/LogD (pH 5.5): 2.60
    ACD/BCF (pH 5.5): 56.13
    ACD/KOC (pH 5.5): 621.78
    ACD/LogD (pH 7.4): 2.60
    ACD/BCF (pH 7.4): 56.15
    ACD/KOC (pH 7.4): 622.03
    Polar Surface Area: 113 Å2
    Polarizability: 46.7±0.5 10-24cm3
    Surface Tension: 60.8±3.0 dyne/cm
    Molar Volume: 315.5±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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  641.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.65E-015  (Modified Grain method)
    Subcooled liquid VP: 6.09E-012 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):  19.92
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  218.12 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.797E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -21.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.586
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5964
   Biowin2 (Non-Linear Model)     :   0.5105
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7173  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3005  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1598
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9756
 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):  8.12E-010 Pa (6.09E-012 mm Hg)
  Log Koa (Koawin est  ): 23.586
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.69E+003 
       Octanol/air (Koa) model:  9.46E+010 
   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 =  95.1668 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.349 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    :  4.131E+005
      Log Koc:  5.616 

 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 = 1.053 (BCF = 11.3)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.014E+020  hours   (4.224E+018 days)
    Half-Life from Model Lake : 1.106E+021  hours   (4.608E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               2.60  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.51  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       1.23e-011       2.7          1000       
   Water     16.4            4.32e+003    1000       
   Soil      83.5            8.64e+003    1000       
   Sediment  0.0996          3.89e+004    0          
     Persistence Time: 3.89e+003 hr

    Click to predict properties on the Chemicalize site


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