ChemSpider 2D Image | 2-(4-Chlorophenyl)-N-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]acetamide | C20H14ClN3O2

2-(4-Chlorophenyl)-N-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]acetamide

  • Molecular FormulaC20H14ClN3O2
  • Average mass363.797 Da
  • Monoisotopic mass363.077454 Da
  • ChemSpider ID898682

More details:

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

2-(4-Chlorophenyl)-N-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]acetamide [ACD/IUPAC Name]
2-(4-Chlorophényl)-N-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phényl]acétamide [French] [ACD/IUPAC Name]
2-(4-Chlorphenyl)-N-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]acetamid [German] [ACD/IUPAC Name]
Benzeneacetamide, 4-chloro-N-(3-oxazolo[4,5-b]pyridin-2-ylphenyl)- [ACD/Index Name]
2-(4-chlorophenyl)-N-(3-[1,3]oxazolo[4,5-b]pyridin-2-ylphenyl)acetamide
2-(4-Chloro-phenyl)-N-(3-oxazolo[4,5-b]pyridin-2-yl-phenyl)-acetamide
361183-43-9 [RN]
AC1LKPUO
AGN-PC-0JZT3F
AKOS001619311
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-670/14929127 [DBID]
EU-0074356 [DBID]
ZINC00722929 [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: 585.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.5±3.0 kJ/mol
    Flash Point: 307.9±28.7 °C
    Index of Refraction: 1.690
    Molar Refractivity: 100.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.98
    ACD/LogD (pH 5.5): 4.07
    ACD/BCF (pH 5.5): 733.34
    ACD/KOC (pH 5.5): 3913.69
    ACD/LogD (pH 7.4): 4.07
    ACD/BCF (pH 7.4): 733.34
    ACD/KOC (pH 7.4): 3913.70
    Polar Surface Area: 68 Å2
    Polarizability: 40.0±0.5 10-24cm3
    Surface Tension: 61.4±3.0 dyne/cm
    Molar Volume: 263.8±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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-012  (Modified Grain method)
    Subcooled liquid VP: 4.81E-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):  2.317
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.526 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.73E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.132E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -15.714  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.634
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6567
   Biowin2 (Non-Linear Model)     :   0.2881
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0595  (months      )
   Biowin4 (Primary Survey Model) :   3.2944  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2027
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3056
 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):  6.41E-008 Pa (4.81E-010 mm Hg)
  Log Koa (Koawin est  ): 19.634
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  46.8 
       Octanol/air (Koa) model:  1.06E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.5773 E-12 cm3/molecule-sec
      Half-Life =     0.270 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.243 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    :  5.915E+005
      Log Koc:  5.772 

 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 = 2.315 (BCF = 206.4)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  4.73E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.361E+014  hours   (9.837E+012 days)
    Half-Life from Model Lake : 2.576E+015  hours   (1.073E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              26.55  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.26  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       6.71e-008       6.49         1000       
   Water     8.59            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  2.12            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

    Click to predict properties on the Chemicalize site


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