ChemSpider 2D Image | 4-(7-Methoxy-1-benzofuran-2-yl)-7-methyl-2-oxo-2H-chromen-6-yl 2-methylpropanoate | C23H20O6

4-(7-Methoxy-1-benzofuran-2-yl)-7-methyl-2-oxo-2H-chromen-6-yl 2-methylpropanoate

  • Molecular FormulaC23H20O6
  • Average mass392.401 Da
  • Monoisotopic mass392.125977 Da
  • ChemSpider ID5627426

More details:

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

2-Méthylpropanoate de 4-(7-méthoxy-1-benzofuran-2-yl)-7-méthyl-2-oxo-2H-chromén-6-yle [French] [ACD/IUPAC Name]
4-(7-Methoxy-1-benzofuran-2-yl)-7-methyl-2-oxo-2H-chromen-6-yl 2-methylpropanoate [ACD/IUPAC Name]
4-(7-Methoxy-1-benzofuran-2-yl)-7-methyl-2-oxo-2H-chromen-6-yl-2-methylpropanoat [German] [ACD/IUPAC Name]
Propanoic acid, 2-methyl-, 4-(7-methoxy-2-benzofuranyl)-7-methyl-2-oxo-2H-1-benzopyran-6-yl ester [ACD/Index Name]
[4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-2-oxochromen-6-yl] 2-methylpropanoate
4-(7-methoxybenzo[d]furan-2-yl)-7-methyl-2-oxochromen-6-yl 2-methylpropanoate
4-(7-methoxybenzofuran-2-yl)-7-methyl-2-oxo-2H-chromen-6-yl isobutyrate
898406-19-4 [RN]
Isobutyric acid 4-(7-methoxy-benzofuran-2-yl)-7-methyl-2-oxo-2H-chromen-6-yl ester

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

ZINC04586187 [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: 560.3±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: 292.7±30.1 °C
    Index of Refraction: 1.609
    Molar Refractivity: 106.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.06
    ACD/LogD (pH 5.5): 4.85
    ACD/BCF (pH 5.5): 2836.65
    ACD/KOC (pH 5.5): 10306.55
    ACD/LogD (pH 7.4): 4.85
    ACD/BCF (pH 7.4): 2836.65
    ACD/KOC (pH 7.4): 10306.55
    Polar Surface Area: 75 Å2
    Polarizability: 42.2±0.5 10-24cm3
    Surface Tension: 49.3±3.0 dyne/cm
    Molar Volume: 307.5±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) =  4.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.65E-011  (Modified Grain method)
    Subcooled liquid VP: 4E-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):  0.254
       log Kow used: 4.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18067 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.20E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.387E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.83  (KowWin est)
  Log Kaw used:  -8.765  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.595
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0957
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4794  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7481  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4749
   Biowin6 (MITI Non-Linear Model):   0.1718
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0646
 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):  5.33E-007 Pa (4E-009 mm Hg)
  Log Koa (Koawin est  ): 13.595
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.63 
       Octanol/air (Koa) model:  9.66 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.2544 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.890 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): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.445E+004
      Log Koc:  4.736 

 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 = 3.022 (BCF = 1052)
       log Kow used: 4.83 (estimated)

 Volatilization from Water:
    Henry LC:  4.2E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.761E+007  hours   (1.151E+006 days)
    Half-Life from Model Lake : 3.012E+008  hours   (1.255E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              71.60  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    70.96  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       0.0186          0.677        1000       
   Water     12.1            900          1000       
   Soil      68.7            1.8e+003     1000       
   Sediment  19.1            8.1e+003     0          
     Persistence Time: 1.44e+003 hr

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