ChemSpider 2D Image | 2-{[3-(4-Methylphenoxy)-4-oxo-4H-chromen-7-yl]oxy}-N-phenylacetamide | C24H19NO5

2-{[3-(4-Methylphenoxy)-4-oxo-4H-chromen-7-yl]oxy}-N-phenylacetamide

  • Molecular FormulaC24H19NO5
  • Average mass401.411 Da
  • Monoisotopic mass401.126312 Da
  • ChemSpider ID859598

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

2-{[3-(4-Methylphenoxy)-4-oxo-4H-chromen-7-yl]oxy}-N-phenylacetamid [German] [ACD/IUPAC Name]
2-{[3-(4-Methylphenoxy)-4-oxo-4H-chromen-7-yl]oxy}-N-phenylacetamide [ACD/IUPAC Name]
2-{[3-(4-Méthylphénoxy)-4-oxo-4H-chromén-7-yl]oxy}-N-phénylacétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[3-(4-methylphenoxy)-4-oxo-4H-1-benzopyran-7-yl]oxy]-N-phenyl- [ACD/Index Name]
2-[3-(4-methylphenoxy)-4-oxochromen-7-yl]oxy-N-phenylacetamide
2-[3-(4-methylphenoxy)-4-oxochromen-7-yloxy]-N-phenylacetamide
459786-33-5 [RN]
AC1LKJXY
AKOS002243393
MCULE-8155645382
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-906/41634132 [DBID]
ZINC00645486 [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: 636.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.0±3.0 kJ/mol
    Flash Point: 338.7±31.5 °C
    Index of Refraction: 1.658
    Molar Refractivity: 111.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.87
    ACD/LogD (pH 5.5): 3.75
    ACD/BCF (pH 5.5): 417.73
    ACD/KOC (pH 5.5): 2616.03
    ACD/LogD (pH 7.4): 3.75
    ACD/BCF (pH 7.4): 417.74
    ACD/KOC (pH 7.4): 2616.04
    Polar Surface Area: 74 Å2
    Polarizability: 44.2±0.5 10-24cm3
    Surface Tension: 59.7±3.0 dyne/cm
    Molar Volume: 302.3±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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  599.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-013  (Modified Grain method)
    Subcooled liquid VP: 7.76E-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):  0.4997
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.052213 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 :   7.59E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.283E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -12.508  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.928
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3519
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0082  (months      )
   Biowin4 (Primary Survey Model) :   3.6195  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5437
   Biowin6 (MITI Non-Linear Model):   0.2371
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9359
 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):  1.03E-008 Pa (7.76E-011 mm Hg)
  Log Koa (Koawin est  ): 16.928
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  290 
       Octanol/air (Koa) model:  2.08E+004 
   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 = 234.8241 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.547 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.375000 E-17 cm3/molecule-sec
      Half-Life =     0.262 Days (at 7E11 mol/cm3)
      Half-Life =      6.287 Hrs
   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    :  1.795E+004
      Log Koc:  4.254 

 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 = 1.867 (BCF = 73.6)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  7.59E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.546E+011  hours   (6.44E+009 days)
    Half-Life from Model Lake : 1.686E+012  hours   (7.025E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              51.76  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.27  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       0.000666        0.931        1000       
   Water     7.96            1.44e+003    1000       
   Soil      85.5            2.88e+003    1000       
   Sediment  6.52            1.3e+004     0          
     Persistence Time: 3e+003 hr

    Click to predict properties on the Chemicalize site


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