ChemSpider 2D Image | 3-[2-(1,3-Benzodioxol-5-yl)-2-oxoethoxy]-4-methyl-6H-benzo[c]chromen-6-one | C23H16O6

3-[2-(1,3-Benzodioxol-5-yl)-2-oxoethoxy]-4-methyl-6H-benzo[c]chromen-6-one

  • Molecular FormulaC23H16O6
  • Average mass388.370 Da
  • Monoisotopic mass388.094696 Da
  • ChemSpider ID1100738

More details:

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

3-[2-(1,3-Benzodioxol-5-yl)-2-oxoethoxy]-4-methyl-6H-benzo[c]chromen-6-on [German] [ACD/IUPAC Name]
3-[2-(1,3-Benzodioxol-5-yl)-2-oxoethoxy]-4-methyl-6H-benzo[c]chromen-6-one [ACD/IUPAC Name]
3-[2-(1,3-Benzodioxol-5-yl)-2-oxoéthoxy]-4-méthyl-6H-benzo[c]chromén-6-one [French] [ACD/IUPAC Name]
6H-Dibenzo[b,d]pyran-6-one, 3-[2-(1,3-benzodioxol-5-yl)-2-oxoethoxy]-4-methyl- [ACD/Index Name]
3-(2-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-2-oxoethoxy)-4-methylbenzo[c]chromen-6-one
3-(2-Benzo[1,3]dioxol-5-yl-2-oxo-ethoxy)-4-methyl-benzo[c]chromen-6-one
3-[2-(1,3-benzodioxol-5-yl)-2-oxoethoxy]-4-methylbenzo[c]chromen-6-one
3-[2-(1,3-BENZODIOXOL-5-YL)-2-OXOETHOXY]-4-METHYLBENZO[C]ISOCHROMEN-6-ONE
374761-77-0 [RN]
MFCD02059309

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 638.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.3±3.0 kJ/mol
    Flash Point: 279.8±31.5 °C
    Index of Refraction: 1.652
    Molar Refractivity: 102.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.03
    ACD/LogD (pH 5.5): 4.55
    ACD/BCF (pH 5.5): 1680.54
    ACD/KOC (pH 5.5): 7085.55
    ACD/LogD (pH 7.4): 4.55
    ACD/BCF (pH 7.4): 1680.54
    ACD/KOC (pH 7.4): 7085.55
    Polar Surface Area: 71 Å2
    Polarizability: 40.8±0.5 10-24cm3
    Surface Tension: 57.5±3.0 dyne/cm
    Molar Volume: 281.0±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) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.57E-012  (Modified Grain method)
    Subcooled liquid VP: 5.92E-010 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):  3.494
       log Kow used: 2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0455 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.41E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.759E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -9.464  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.694
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2355
   Biowin2 (Non-Linear Model)     :   0.0515
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3083  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4832  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3948
   Biowin6 (MITI Non-Linear Model):   0.0746
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9794
 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):  7.89E-008 Pa (5.92E-010 mm Hg)
  Log Koa (Koawin est  ): 11.694
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  38 
       Octanol/air (Koa) model:  0.121 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.907 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 286.9672 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.836 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.185000 E-17 cm3/molecule-sec
      Half-Life =     0.221 Days (at 7E11 mol/cm3)
      Half-Life =      5.305 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    :  152.3
      Log Koc:  2.183 

 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 = 1.017 (BCF = 10.41)
       log Kow used: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  8.41E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.372E+008  hours   (5.717E+006 days)
    Half-Life from Model Lake : 1.497E+009  hours   (6.236E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  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       0.032           0.765        1000       
   Water     24.9            900          1000       
   Soil      74.9            1.8e+003     1000       
   Sediment  0.13            8.1e+003     0          
     Persistence Time: 978 hr

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