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Search term: MF = 'C_{24}H_{21}N_{3}O_{3}'
ChemSpider 2D Image | 2-(3-Ethylphenoxy)-N-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]acetamide | C24H21N3O3

2-(3-Ethylphenoxy)-N-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]acetamide

  • Molecular FormulaC24H21N3O3
  • Average mass399.442 Da
  • Monoisotopic mass399.158295 Da
  • ChemSpider ID884325

More details:

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

2-(3-Ethylphenoxy)-N-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]acetamid [German] [ACD/IUPAC Name]
2-(3-Ethylphenoxy)-N-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]acetamide [ACD/IUPAC Name]
2-(3-Éthylphénoxy)-N-[3-(5-phényl-1,3,4-oxadiazol-2-yl)phényl]acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-(3-ethylphenoxy)-N-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]- [ACD/Index Name]
2-(3-Ethyl-phenoxy)-N-[3-(5-phenyl-[1,3,4]oxadiazol-2-yl)-phenyl]-acetamide
717830-72-3 [RN]
AC1LJLR0
AGN-PC-0JZJMC
AKOS003345556
CBKinase1_011379
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-979/42430838 [DBID]
ZINC00693010 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.622
    Molar Refractivity: 114.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.00
    ACD/LogD (pH 5.5): 4.77
    ACD/BCF (pH 5.5): 2472.91
    ACD/KOC (pH 5.5): 9342.30
    ACD/LogD (pH 7.4): 4.77
    ACD/BCF (pH 7.4): 2472.90
    ACD/KOC (pH 7.4): 9342.27
    Polar Surface Area: 77 Å2
    Polarizability: 45.2±0.5 10-24cm3
    Surface Tension: 52.0±3.0 dyne/cm
    Molar Volume: 323.5±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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  638.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-014  (Modified Grain method)
    Subcooled liquid VP: 7.03E-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):  0.6129
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.09109 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.68E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.862E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -13.450  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.780
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0822
   Biowin2 (Non-Linear Model)     :   0.9906
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1513  (months      )
   Biowin4 (Primary Survey Model) :   3.4903  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0534
   Biowin6 (MITI Non-Linear Model):   0.0073
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7516
 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):  9.37E-010 Pa (7.03E-012 mm Hg)
  Log Koa (Koawin est  ): 17.780
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.2E+003 
       Octanol/air (Koa) model:  1.48E+005 
   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 =  87.7664 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.462 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    :  1.768E+005
      Log Koc:  5.247 

 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 = 2.638 (BCF = 434.5)
       log Kow used: 4.34 (estimated)

 Volatilization from Water:
    Henry LC:  8.68E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.348E+012  hours   (5.617E+010 days)
    Half-Life from Model Lake : 1.471E+013  hours   (6.128E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              46.89  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.44  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       0.000962        2.93         1000       
   Water     8.06            1.44e+003    1000       
   Soil      86.6            2.88e+003    1000       
   Sediment  5.35            1.3e+004     0          
     Persistence Time: 2.99e+003 hr

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