ChemSpider 2D Image | N-[5-(5,7-Dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-(4-ethylphenoxy)acetamide | C26H26N2O3

N-[5-(5,7-Dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-(4-ethylphenoxy)acetamide

  • Molecular FormulaC26H26N2O3
  • Average mass414.496 Da
  • Monoisotopic mass414.194336 Da
  • ChemSpider ID1234186

More details:

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

Acetamide, N-[5-(5,7-dimethyl-2-benzoxazolyl)-2-methylphenyl]-2-(4-ethylphenoxy)- [ACD/Index Name]
N-[5-(5,7-Dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-(4-ethylphenoxy)acetamid [German] [ACD/IUPAC Name]
N-[5-(5,7-Dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-(4-ethylphenoxy)acetamide [ACD/IUPAC Name]
N-[5-(5,7-Diméthyl-1,3-benzoxazol-2-yl)-2-méthylphényl]-2-(4-éthylphénoxy)acétamide [French] [ACD/IUPAC Name]
446261-71-8 [RN]
N-[5-(5,7-Dimethyl-benzooxazol-2-yl)-2-methyl-phenyl]-2-(4-ethyl-phenoxy)-acetamide

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

ZINC01413931 [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: 598.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.1±3.0 kJ/mol
    Flash Point: 315.7±30.1 °C
    Index of Refraction: 1.629
    Molar Refractivity: 123.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 7.24
    ACD/LogD (pH 5.5): 6.09
    ACD/BCF (pH 5.5): 25184.84
    ACD/KOC (pH 5.5): 49105.55
    ACD/LogD (pH 7.4): 6.10
    ACD/BCF (pH 7.4): 25344.43
    ACD/KOC (pH 7.4): 49416.71
    Polar Surface Area: 64 Å2
    Polarizability: 49.0±0.5 10-24cm3
    Surface Tension: 48.4±3.0 dyne/cm
    Molar Volume: 348.0±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) =  6.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  614.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.95E-014  (Modified Grain method)
    Subcooled liquid VP: 3.07E-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):  0.007953
       log Kow used: 6.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0016174 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.64E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.766E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.43  (KowWin est)
  Log Kaw used:  -12.827  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.257
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1109
   Biowin2 (Non-Linear Model)     :   0.9875
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8714  (months      )
   Biowin4 (Primary Survey Model) :   3.2581  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0067
   Biowin6 (MITI Non-Linear Model):   0.0074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7033
 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):  4.09E-009 Pa (3.07E-011 mm Hg)
  Log Koa (Koawin est  ): 19.257
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  733 
       Octanol/air (Koa) model:  4.44E+006 
   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 =  90.5099 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.418 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    :  2.123E+006
      Log Koc:  6.327 

 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 = 4.255 (BCF = 1.798e+004)
       log Kow used: 6.43 (estimated)

 Volatilization from Water:
    Henry LC:  3.64E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.275E+011  hours   (1.364E+010 days)
    Half-Life from Model Lake : 3.572E+012  hours   (1.489E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.33  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.55  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       0.000451        2.84         1000       
   Water     1.67            1.44e+003    1000       
   Soil      45.3            2.88e+003    1000       
   Sediment  53              1.3e+004     0          
     Persistence Time: 5.75e+003 hr

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