ChemSpider 2D Image | 2-(5,7-Dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(2,4-dimethoxyphenyl)acetamide | C22H23NO7

2-(5,7-Dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(2,4-dimethoxyphenyl)acetamide

  • Molecular FormulaC22H23NO7
  • Average mass413.421 Da
  • Monoisotopic mass413.147461 Da
  • ChemSpider ID4054842

More details:

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

2-(5,7-Dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(2,4-dimethoxyphenyl)acetamid [German] [ACD/IUPAC Name]
2-(5,7-Dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(2,4-dimethoxyphenyl)acetamide [ACD/IUPAC Name]
2-(5,7-Diméthoxy-4-méthyl-2-oxo-2H-chromén-3-yl)-N-(2,4-diméthoxyphényl)acétamide [French] [ACD/IUPAC Name]
2H-1-Benzopyran-3-acetamide, N-(2,4-dimethoxyphenyl)-5,7-dimethoxy-4-methyl-2-oxo- [ACD/Index Name]
2-(5,7-Dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(2,4-dimethoxy-phenyl)-acetamide
2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-(2,4-dimethoxyphenyl)acetamide
902309-27-7 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 643.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.9±3.0 kJ/mol
    Flash Point: 342.8±31.5 °C
    Index of Refraction: 1.584
    Molar Refractivity: 109.7±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.27
    ACD/LogD (pH 5.5): 3.24
    ACD/BCF (pH 5.5): 171.90
    ACD/KOC (pH 5.5): 1385.29
    ACD/LogD (pH 7.4): 3.24
    ACD/BCF (pH 7.4): 172.02
    ACD/KOC (pH 7.4): 1386.20
    Polar Surface Area: 92 Å2
    Polarizability: 43.5±0.5 10-24cm3
    Surface Tension: 47.5±3.0 dyne/cm
    Molar Volume: 327.6±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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-013  (Modified Grain method)
    Subcooled liquid VP: 5.15E-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):  14.21
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.85891 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.015E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -15.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.775
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4627
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1391  (months      )
   Biowin4 (Primary Survey Model) :   3.9941  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8260
   Biowin6 (MITI Non-Linear Model):   0.5843
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3031
 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):  6.87E-009 Pa (5.15E-011 mm Hg)
  Log Koa (Koawin est  ): 17.775
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  437 
       Octanol/air (Koa) model:  1.46E+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 = 242.6549 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.529 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 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    :  1.263E+004
      Log Koc:  4.102 

 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 = 1.329 (BCF = 21.32)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.803E+013  hours   (2.834E+012 days)
    Half-Life from Model Lake : 7.421E+014  hours   (3.092E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.52  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  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       3e-006          0.24         1000       
   Water     13.3            1.44e+003    1000       
   Soil      86.6            2.88e+003    1000       
   Sediment  0.147           1.3e+004     0          
     Persistence Time: 2.47e+003 hr

    Click to predict properties on the Chemicalize site


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