ChemSpider 2D Image | N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-[(4-ethyl-8,8-dimethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-5-yl)oxy]acetamide | C28H33NO7

N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-[(4-ethyl-8,8-dimethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-5-yl)oxy]acetamide

  • Molecular FormulaC28H33NO7
  • Average mass495.564 Da
  • Monoisotopic mass495.225708 Da
  • ChemSpider ID4053892

More details:

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

Acetamide, N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-ethyl-9,10-dihydro-8,8-dimethyl-2-oxo-2H,8H-benzo[1,2-b:3,4-b']dipyran-5-yl)oxy]- [ACD/Index Name]
N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-[(4-ethyl-8,8-dimethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-5-yl)oxy]acetamid [German] [ACD/IUPAC Name]
N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-[(4-ethyl-8,8-dimethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-5-yl)oxy]acetamide [ACD/IUPAC Name]
N-[2-(3,4-Diméthoxyphényl)éthyl]-2-[(4-éthyl-8,8-diméthyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromén-5-yl)oxy]acétamide [French] [ACD/IUPAC Name]
898921-53-4 [RN]
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-ethyl-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetamide

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 723.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 105.7±3.0 kJ/mol
    Flash Point: 391.4±32.9 °C
    Index of Refraction: 1.557
    Molar Refractivity: 134.2±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.38
    ACD/LogD (pH 5.5): 4.78
    ACD/BCF (pH 5.5): 2526.03
    ACD/KOC (pH 5.5): 9485.52
    ACD/LogD (pH 7.4): 4.78
    ACD/BCF (pH 7.4): 2526.03
    ACD/KOC (pH 7.4): 9485.53
    Polar Surface Area: 92 Å2
    Polarizability: 53.2±0.5 10-24cm3
    Surface Tension: 43.2±3.0 dyne/cm
    Molar Volume: 417.1±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) =  5.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  676.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.15E-016  (Modified Grain method)
    Subcooled liquid VP: 7.23E-013 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):  0.0222
       log Kow used: 5.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0065963 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.10E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.100E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.31  (KowWin est)
  Log Kaw used:  -14.681  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.991
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3490
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5957  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5851  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6544
   Biowin6 (MITI Non-Linear Model):   0.2937
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3208
 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):  9.64E-011 Pa (7.23E-013 mm Hg)
  Log Koa (Koawin est  ): 19.991
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.11E+004 
       Octanol/air (Koa) model:  2.4E+007 
   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 = 254.9292 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.503 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 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    :  1.818E+006
      Log Koc:  6.260 

 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 = 3.391 (BCF = 2459)
       log Kow used: 5.31 (estimated)

 Volatilization from Water:
    Henry LC:  5.1E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.556E+013  hours   (1.065E+012 days)
    Half-Life from Model Lake : 2.788E+014  hours   (1.162E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              85.36  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.63  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       0.000174        0.671        1000       
   Water     2.37            4.32e+003    1000       
   Soil      75.3            8.64e+003    1000       
   Sediment  22.4            3.89e+004    0          
     Persistence Time: 1.02e+004 hr

    Click to predict properties on the Chemicalize site


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