ChemSpider 2D Image | Ethyl {[4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-2-oxo-2H-chromen-6-yl]oxy}acetate | C23H20O7

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

  • Molecular FormulaC23H20O7
  • Average mass408.401 Da
  • Monoisotopic mass408.120911 Da
  • ChemSpider ID5627473

More details:

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

{[4-(7-Méthoxy-1-benzofuran-2-yl)-7-méthyl-2-oxo-2H-chromén-6-yl]oxy}acétate d'éthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[[4-(7-methoxy-2-benzofuranyl)-7-methyl-2-oxo-2H-1-benzopyran-6-yl]oxy]-, ethyl ester [ACD/Index Name]
Ethyl {[4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-2-oxo-2H-chromen-6-yl]oxy}acetate [ACD/IUPAC Name]
Ethyl-{[4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-2-oxo-2H-chromen-6-yl]oxy}acetat [German] [ACD/IUPAC Name]
[4-(7-Methoxy-benzofuran-2-yl)-7-methyl-2-oxo-2H-chromen-6-yloxy]-acetic acid ethyl ester
898415-67-3 [RN]
ethyl 2-((4-(7-methoxybenzofuran-2-yl)-7-methyl-2-oxo-2H-chromen-6-yl)oxy)acetate
ethyl 2-[4-(7-methoxybenzo[d]furan-2-yl)-7-methyl-2-oxochromen-6-yloxy]acetate
ethyl 2-{[4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-2-oxo-2H-chromen-6-yl]oxy}acetate

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

ZINC04586235 [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: 583.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.2±3.0 kJ/mol
Flash Point: 306.8±30.1 °C
Index of Refraction: 1.607
Molar Refractivity: 108.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.63
ACD/LogD (pH 5.5): 4.28
ACD/BCF (pH 5.5): 1051.89
ACD/KOC (pH 5.5): 5066.69
ACD/LogD (pH 7.4): 4.28
ACD/BCF (pH 7.4): 1051.89
ACD/KOC (pH 7.4): 5066.69
Polar Surface Area: 84 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 50.9±3.0 dyne/cm
Molar Volume: 313.5±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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.72E-012  (Modified Grain method)
    Subcooled liquid VP: 1.3E-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):  1.667
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.177 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.62E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.166E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -9.970  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.730
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2200
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3860  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8021  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7717
   Biowin6 (MITI Non-Linear Model):   0.5566
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4108
 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):  1.73E-007 Pa (1.3E-009 mm Hg)
  Log Koa (Koawin est  ): 13.730
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.3 
       Octanol/air (Koa) model:  13.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 161.3248 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.796 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.67E+004
      Log Koc:  4.426 

 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 = 2.196 (BCF = 157.1)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.516E+008  hours   (1.882E+007 days)
    Half-Life from Model Lake : 4.927E+009  hours   (2.053E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              20.42  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.18  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       0.0118          0.647        1000       
   Water     13.9            900          1000       
   Soil      84.3            1.8e+003     1000       
   Sediment  1.86            8.1e+003     0          
     Persistence Time: 1.43e+003 hr

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