ChemSpider 2D Image | 8-(7-Methoxy-1-benzofuran-2-yl)-6H-[1,3]dioxolo[4,5-g]chromen-6-one | C19H12O6

8-(7-Methoxy-1-benzofuran-2-yl)-6H-[1,3]dioxolo[4,5-g]chromen-6-one

  • Molecular FormulaC19H12O6
  • Average mass336.295 Da
  • Monoisotopic mass336.063385 Da
  • ChemSpider ID793663

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

6H-1,3-Dioxolo[4,5-g][1]benzopyran-6-one, 8-(7-methoxy-2-benzofuranyl)- [ACD/Index Name]
8-(7-Methoxy-1-benzofuran-2-yl)-6H-[1,3]dioxolo[4,5-g]chromen-6-on [German] [ACD/IUPAC Name]
8-(7-Methoxy-1-benzofuran-2-yl)-6H-[1,3]dioxolo[4,5-g]chromen-6-one [ACD/IUPAC Name]
8-(7-Méthoxy-1-benzofuran-2-yl)-6H-[1,3]dioxolo[4,5-g]chromén-6-one [French] [ACD/IUPAC Name]
637753-36-7 [RN]
8-(7-methoxy-1-benzofuran-2-yl)-[1,3]dioxolo[4,5-g]chromen-6-one
8-(7-methoxy-1-benzofuran-2-yl)-2H,6H-[1,3]dioxolo[4,5-g]chromen-6-one
8-(7-methoxybenzo[d]furan-2-yl)-2H-1,3-dioxoleno[4,5-g]chromen-6-one
8-(7-Methoxy-benzofuran-2-yl)-[1,3]dioxolo[4,5-g]chromen-6-one
8-(7-methoxybenzofuran-2-yl)-6H-[1,3]dioxolo[4,5-g]chromen-6-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00489743 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 532.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.8±3.0 kJ/mol
    Flash Point: 275.8±30.1 °C
    Index of Refraction: 1.678
    Molar Refractivity: 87.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.34
    ACD/LogD (pH 5.5): 3.72
    ACD/BCF (pH 5.5): 396.98
    ACD/KOC (pH 5.5): 2522.35
    ACD/LogD (pH 7.4): 3.72
    ACD/BCF (pH 7.4): 396.98
    ACD/KOC (pH 7.4): 2522.35
    Polar Surface Area: 67 Å2
    Polarizability: 34.6±0.5 10-24cm3
    Surface Tension: 59.4±3.0 dyne/cm
    Molar Volume: 231.4±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) =  1.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.8E-010  (Modified Grain method)
    Subcooled liquid VP: 5.72E-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):  36.93
       log Kow used: 1.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.063 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.172E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.39  (KowWin est)
  Log Kaw used:  -10.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.564
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6776
   Biowin2 (Non-Linear Model)     :   0.9666
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4691  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7345  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5199
   Biowin6 (MITI Non-Linear Model):   0.2275
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2610
 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):  7.63E-006 Pa (5.72E-008 mm Hg)
  Log Koa (Koawin est  ): 11.564
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.393 
       Octanol/air (Koa) model:  0.0899 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.934 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  0.878 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.7450 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.906 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): 0.952 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1521
      Log Koc:  3.182 

 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 = 0.374 (BCF = 2.365)
       log Kow used: 1.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.557E+008  hours   (2.732E+007 days)
    Half-Life from Model Lake : 7.153E+009  hours   (2.98E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.000426        0.681        1000       
   Water     35              900          1000       
   Soil      64.9            1.8e+003     1000       
   Sediment  0.0837          8.1e+003     0          
     Persistence Time: 1.14e+003 hr

    Click to predict properties on the Chemicalize site


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