ChemSpider 2D Image | N-(2-Ethyl-6-methylphenyl)-2-{[3-(4-methoxyphenyl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetamide | C28H27NO5

N-(2-Ethyl-6-methylphenyl)-2-{[3-(4-methoxyphenyl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetamide

  • Molecular FormulaC28H27NO5
  • Average mass457.518 Da
  • Monoisotopic mass457.188934 Da
  • ChemSpider ID17482243

More details:

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

Acetamide, N-(2-ethyl-6-methylphenyl)-2-[[3-(4-methoxyphenyl)-2-methyl-4-oxo-4H-1-benzopyran-7-yl]oxy]- [ACD/Index Name]
N-(2-Ethyl-6-methylphenyl)-2-{[3-(4-methoxyphenyl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetamid [German] [ACD/IUPAC Name]
N-(2-Ethyl-6-methylphenyl)-2-{[3-(4-methoxyphenyl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetamide [ACD/IUPAC Name]
N-(2-Éthyl-6-méthylphényl)-2-{[3-(4-méthoxyphényl)-2-méthyl-4-oxo-4H-chromén-7-yl]oxy}acétamide [French] [ACD/IUPAC Name]
929841-05-4 [RN]
N-(2-ethyl-6-methylphenyl)-2-[3-(4-methoxyphenyl)-2-methyl-4-oxochromen-7-yl]oxyacetamide

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 666.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.9±3.0 kJ/mol
    Flash Point: 356.6±31.5 °C
    Index of Refraction: 1.619
    Molar Refractivity: 130.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.07
    ACD/LogD (pH 5.5): 5.25
    ACD/BCF (pH 5.5): 5748.38
    ACD/KOC (pH 5.5): 17086.71
    ACD/LogD (pH 7.4): 5.25
    ACD/BCF (pH 7.4): 5749.13
    ACD/KOC (pH 7.4): 17088.92
    Polar Surface Area: 74 Å2
    Polarizability: 51.7±0.5 10-24cm3
    Surface Tension: 50.9±3.0 dyne/cm
    Molar Volume: 371.8±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) =  5.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  644.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.55E-015  (Modified Grain method)
    Subcooled liquid VP: 4.98E-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):  0.03057
       log Kow used: 5.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00073382 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.487E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.43  (KowWin est)
  Log Kaw used:  -14.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.540
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2518
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7873  (months      )
   Biowin4 (Primary Survey Model) :   3.4651  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2996
   Biowin6 (MITI Non-Linear Model):   0.0421
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2502
 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):  6.64E-010 Pa (4.98E-012 mm Hg)
  Log Koa (Koawin est  ): 19.540
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.52E+003 
       Octanol/air (Koa) model:  8.51E+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 = 244.9759 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.524 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    68.250000 E-17 cm3/molecule-sec
      Half-Life =     0.017 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Min
   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    :  1.676E+005
      Log Koc:  5.224 

 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 = 2.644 (BCF = 440.4)
       log Kow used: 5.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.591E+012  hours   (2.746E+011 days)
    Half-Life from Model Lake :  7.19E+013  hours   (2.996E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              87.33  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.59  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       0.000213        0.291        1000       
   Water     4.41            1.44e+003    1000       
   Soil      62.6            2.88e+003    1000       
   Sediment  33              1.3e+004     0          
     Persistence Time: 4.08e+003 hr

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