ChemSpider 2D Image | Methyl {[4-(7-methoxy-1-benzofuran-2-yl)-2-oxo-2H-chromen-6-yl]oxy}acetate | C21H16O7

Methyl {[4-(7-methoxy-1-benzofuran-2-yl)-2-oxo-2H-chromen-6-yl]oxy}acetate

  • Molecular FormulaC21H16O7
  • Average mass380.348 Da
  • Monoisotopic mass380.089600 Da
  • ChemSpider ID5627468

More details:

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

{[4-(7-Méthoxy-1-benzofuran-2-yl)-2-oxo-2H-chromén-6-yl]oxy}acétate de méthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[[4-(7-methoxy-2-benzofuranyl)-2-oxo-2H-1-benzopyran-6-yl]oxy]-, methyl ester [ACD/Index Name]
Methyl {[4-(7-methoxy-1-benzofuran-2-yl)-2-oxo-2H-chromen-6-yl]oxy}acetate [ACD/IUPAC Name]
Methyl-{[4-(7-methoxy-1-benzofuran-2-yl)-2-oxo-2H-chromen-6-yl]oxy}acetat [German] [ACD/IUPAC Name]
[4-(7-Methoxy-benzofuran-2-yl)-2-oxo-2H-chromen-6-yloxy]-acetic acid methyl ester
2-[2-keto-4-(7-methoxybenzofuran-2-yl)chromen-6-yl]oxyacetic acid methyl ester
898447-71-7 [RN]
methyl 2-((4-(7-methoxybenzofuran-2-yl)-2-oxo-2H-chromen-6-yl)oxy)acetate
methyl 2-[4-(7-methoxy-1-benzofuran-2-yl)-2-oxochromen-6-yl]oxyacetate
methyl 2-{[4-(7-methoxy-1-benzofuran-2-yl)-2-oxo-2H-chromen-6-yl]oxy}acetate

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

ZINC04586230 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 570.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.5±3.0 kJ/mol
    Flash Point: 298.7±30.1 °C
    Index of Refraction: 1.621
    Molar Refractivity: 98.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.64
    ACD/LogD (pH 5.5): 3.68
    ACD/BCF (pH 5.5): 370.01
    ACD/KOC (pH 5.5): 2398.44
    ACD/LogD (pH 7.4): 3.68
    ACD/BCF (pH 7.4): 370.01
    ACD/KOC (pH 7.4): 2398.44
    Polar Surface Area: 84 Å2
    Polarizability: 39.1±0.5 10-24cm3
    Surface Tension: 53.4±3.0 dyne/cm
    Molar Volume: 280.7±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) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.57E-011  (Modified Grain method)
    Subcooled liquid VP: 5.11E-009 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):  19.14
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.903 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.335E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -10.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.856
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1786
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5228  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9111  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7725
   Biowin6 (MITI Non-Linear Model):   0.6037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6611
 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):  6.81E-007 Pa (5.11E-009 mm Hg)
  Log Koa (Koawin est  ): 12.856
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.4 
       Octanol/air (Koa) model:  1.76 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 156.3907 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.821 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8755
      Log Koc:  3.942 

 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 = 1.396 (BCF = 24.92)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.379E+008  hours   (2.658E+007 days)
    Half-Life from Model Lake : 6.959E+009  hours   (2.9E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.90  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  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       0.00329         0.656        1000       
   Water     15              900          1000       
   Soil      84.8            1.8e+003     1000       
   Sediment  0.188           8.1e+003     0          
     Persistence Time: 1.59e+003 hr

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