ChemSpider 2D Image | 3-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-4H-chromene-5,7-diyl diacetate | C22H18O8

3-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-4H-chromene-5,7-diyl diacetate

  • Molecular FormulaC22H18O8
  • Average mass410.374 Da
  • Monoisotopic mass410.100159 Da
  • ChemSpider ID852805

More details:

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

3-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-4H-chromen-5,7-diyl-diacetat [German] [ACD/IUPAC Name]
3-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-4H-chromene-5,7-diyl diacetate [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 5,7-bis(acetyloxy)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl- [ACD/Index Name]
Diacétate de 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-méthyl-4-oxo-4H-chromène-5,7-diyle [French] [ACD/IUPAC Name]
[5-acetyloxy-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl] acetate
169903-83-7 [RN]
3-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-2-methyl-4-oxo-4H-chromene-5,7-diyl diacetate
5-(acetyloxy)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-4H-chromen-7-yl acetate

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

EU-0003204 [DBID]
ZINC00630428 [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: 585.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.4±3.0 kJ/mol
    Flash Point: 255.8±30.2 °C
    Index of Refraction: 1.595
    Molar Refractivity: 102.4±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.59
    ACD/LogD (pH 5.5): 2.74
    ACD/BCF (pH 5.5): 71.23
    ACD/KOC (pH 5.5): 737.45
    ACD/LogD (pH 7.4): 2.74
    ACD/BCF (pH 7.4): 71.23
    ACD/KOC (pH 7.4): 737.45
    Polar Surface Area: 97 Å2
    Polarizability: 40.6±0.5 10-24cm3
    Surface Tension: 51.5±3.0 dyne/cm
    Molar Volume: 301.4±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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-010  (Modified Grain method)
    Subcooled liquid VP: 1.81E-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):  16.1
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  304.5 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 :   7.01E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.735E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -10.543  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.133
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3446
   Biowin2 (Non-Linear Model)     :   0.5688
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4748  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7490  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5703
   Biowin6 (MITI Non-Linear Model):   0.1638
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4388
 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):  2.41E-006 Pa (1.81E-008 mm Hg)
  Log Koa (Koawin est  ): 13.133
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24 
       Octanol/air (Koa) model:  3.33 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 271.4073 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.375 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    30.874998 E-17 cm3/molecule-sec
      Half-Life =     0.037 Days (at 7E11 mol/cm3)
      Half-Life =     53.449 Min
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.377E+001  L/mol-sec
  Kb Half-Life at pH 8:       8.100  hours  
  Kb Half-Life at pH 7:       3.375  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.457 (BCF = 2.864)
       log Kow used: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  7.01E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.692E+009  hours   (7.05E+007 days)
    Half-Life from Model Lake : 1.846E+010  hours   (7.691E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.27  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       0.000394        0.459        1000       
   Water     15.3            900          1000       
   Soil      84.5            1.8e+003     1000       
   Sediment  0.149           8.1e+003     0          
     Persistence Time: 1.66e+003 hr

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