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Search term: MF = 'C_{21}H_{17}N_{3}O_{2}'
ChemSpider 2D Image | 4-Ethyl-N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide | C21H17N3O2

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

  • Molecular FormulaC21H17N3O2
  • Average mass343.379 Da
  • Monoisotopic mass343.132080 Da
  • ChemSpider ID2266252

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

4-Ethyl-N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamid [German] [ACD/IUPAC Name]
4-Ethyl-N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide [ACD/IUPAC Name]
4-Éthyl-N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phényl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-ethyl-N-(4-oxazolo[4,5-b]pyridin-2-ylphenyl)- [ACD/Index Name]
4-ethyl-N-(4-[1,3]oxazolo[4,5-b]pyridin-2-ylphenyl)benzamide
4-Ethyl-N-(4-oxazolo[4,5-b]pyridin-2-yl-phenyl)-benzamide
839693-32-2 [RN]
AC1MH0FF
AGN-PC-0KNL48
AKOS000457690
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04841097 [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: 439.2±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.6±3.0 kJ/mol
    Flash Point: 219.4±25.9 °C
    Index of Refraction: 1.674
    Molar Refractivity: 101.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.47
    ACD/LogD (pH 5.5): 3.90
    ACD/BCF (pH 5.5): 539.87
    ACD/KOC (pH 5.5): 3143.21
    ACD/LogD (pH 7.4): 3.90
    ACD/BCF (pH 7.4): 539.87
    ACD/KOC (pH 7.4): 3143.21
    Polar Surface Area: 68 Å2
    Polarizability: 40.2±0.5 10-24cm3
    Surface Tension: 57.5±3.0 dyne/cm
    Molar Volume: 269.8±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) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.35E-012  (Modified Grain method)
    Subcooled liquid VP: 7.34E-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):  1.754
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.6441 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.29E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.630E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -15.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.229
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8489
   Biowin2 (Non-Linear Model)     :   0.8023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3113  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4892  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1477
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9829
 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):  9.79E-008 Pa (7.34E-010 mm Hg)
  Log Koa (Koawin est  ): 19.229
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  30.7 
       Octanol/air (Koa) model:  4.16E+006 
   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 =  30.0235 E-12 cm3/molecule-sec
      Half-Life =     0.356 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.275 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.584E+005
      Log Koc:  5.412 

 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 = 2.535 (BCF = 342.8)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  2.29E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.738E+013  hours   (1.974E+012 days)
    Half-Life from Model Lake : 5.168E+014  hours   (2.154E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  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       3.17e-007       8.55         1000       
   Water     10.6            900          1000       
   Soil      85.4            1.8e+003     1000       
   Sediment  4               8.1e+003     0          
     Persistence Time: 1.92e+003 hr

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