ChemSpider 2D Image | Methyl {4-methyl-2-oxo-7-[(1-oxo-1-phenyl-2-propanyl)oxy]-2H-chromen-3-yl}acetate | C22H20O6

Methyl {4-methyl-2-oxo-7-[(1-oxo-1-phenyl-2-propanyl)oxy]-2H-chromen-3-yl}acetate

  • Molecular FormulaC22H20O6
  • Average mass380.391 Da
  • Monoisotopic mass380.125977 Da
  • ChemSpider ID2218235

More details:

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

{4-Méthyl-2-oxo-7-[(1-oxo-1-phényl-2-propanyl)oxy]-2H-chromén-3-yl}acétate de méthyle [French] [ACD/IUPAC Name]
2H-1-Benzopyran-3-acetic acid, 4-methyl-7-(1-methyl-2-oxo-2-phenylethoxy)-2-oxo-, methyl ester [ACD/Index Name]
Methyl {4-methyl-2-oxo-7-[(1-oxo-1-phenyl-2-propanyl)oxy]-2H-chromen-3-yl}acetate [ACD/IUPAC Name]
Methyl-{4-methyl-2-oxo-7-[(1-oxo-1-phenyl-2-propanyl)oxy]-2H-chromen-3-yl}acetat [German] [ACD/IUPAC Name]
[4-Methyl-7-(1-methyl-2-oxo-2-phenyl-ethoxy)-2-oxo-2H-chromen-3-yl]-acetic acid methyl ester
664365-89-3 [RN]
methyl [4-methyl-7-(1-methyl-2-oxo-2-phenylethoxy)-2-oxo-2H-chromen-3-yl]acetate
methyl {4-methyl-2-oxo-7-[(1-oxo-1-phenylpropan-2-yl)oxy]-2H-chromen-3-yl}acetate
methyl 2-[4-methyl-2-oxo-7-(1-oxo-1-phenylpropan-2-yl)oxychromen-3-yl]acetate
methyl 2-[4-methyl-7-(1-methyl-2-oxo-2-phenylethoxy)-2-oxochromen-3-yl]acetate

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 560.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.3±3.0 kJ/mol
    Flash Point: 245.0±30.2 °C
    Index of Refraction: 1.571
    Molar Refractivity: 101.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.12
    ACD/LogD (pH 5.5): 3.75
    ACD/BCF (pH 5.5): 420.07
    ACD/KOC (pH 5.5): 2626.49
    ACD/LogD (pH 7.4): 3.75
    ACD/BCF (pH 7.4): 420.07
    ACD/KOC (pH 7.4): 2626.49
    Polar Surface Area: 79 Å2
    Polarizability: 40.1±0.5 10-24cm3
    Surface Tension: 45.8±3.0 dyne/cm
    Molar Volume: 307.4±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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-010  (Modified Grain method)
    Subcooled liquid VP: 1.12E-008 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):  4.251
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7499 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.01E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.177E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -9.910  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.400
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1816
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5804  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8166  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6466
   Biowin6 (MITI Non-Linear Model):   0.4854
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0421
 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):  1.49E-006 Pa (1.12E-008 mm Hg)
  Log Koa (Koawin est  ): 13.400
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01 
       Octanol/air (Koa) model:  6.17 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.1772 E-12 cm3/molecule-sec
      Half-Life =     0.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.803 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): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1739
      Log Koc:  3.240 

 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 = 1.145 (BCF = 13.98)
       log Kow used: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.794E+008  hours   (1.581E+007 days)
    Half-Life from Model Lake : 4.139E+009  hours   (1.724E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              12.81  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.62  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       0.00213         0.286        1000       
   Water     12.7            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  0.899           8.1e+003     0          
     Persistence Time: 1.64e+003 hr

    Click to predict properties on the Chemicalize site


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