ChemSpider 2D Image | MFCD01081589 | C23H22O6

MFCD01081589

  • Molecular FormulaC23H22O6
  • Average mass394.417 Da
  • Monoisotopic mass394.141632 Da
  • ChemSpider ID855260

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

4H-1-Benzopyran-4-one, 7-(acetyloxy)-3-(2,3-dihydro-7-methyl-1,4-benzodioxin-6-yl)-6-ethyl-2-methyl- [ACD/Index Name]
6-Ethyl-2-methyl-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-4H-chromen-7-yl acetate [ACD/IUPAC Name]
6-Ethyl-2-methyl-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-4H-chromen-7-yl-acetat [German] [ACD/IUPAC Name]
Acétate de 6-éthyl-2-méthyl-3-(7-méthyl-2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-4H-chromén-7-yle [French] [ACD/IUPAC Name]
MFCD01081589
[6-ethyl-2-methyl-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl] acetate
183995-27-9 [RN]
6-ET-2-ME-3(7-ME-2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)-4-OXO-4H-CHROMEN-7-YL ACETATE
6-ethyl-2-methyl-3-(7-methyl-2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-4-oxo-4H-chromen-7-yl acetate
AC1LK8X9
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00635295 [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: 567.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.2±3.0 kJ/mol
    Flash Point: 247.5±30.2 °C
    Index of Refraction: 1.589
    Molar Refractivity: 105.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.71
    ACD/LogD (pH 5.5): 4.25
    ACD/BCF (pH 5.5): 1003.10
    ACD/KOC (pH 5.5): 4897.35
    ACD/LogD (pH 7.4): 4.25
    ACD/BCF (pH 7.4): 1003.10
    ACD/KOC (pH 7.4): 4897.35
    Polar Surface Area: 71 Å2
    Polarizability: 41.8±0.5 10-24cm3
    Surface Tension: 47.2±3.0 dyne/cm
    Molar Volume: 312.9±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.99E-010  (Modified Grain method)
    Subcooled liquid VP: 2.91E-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):  1.648
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.71259 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 :   1.34E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.440E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -10.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.121
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7114
   Biowin2 (Non-Linear Model)     :   0.9349
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2433  (months      )
   Biowin4 (Primary Survey Model) :   3.5599  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4484
   Biowin6 (MITI Non-Linear Model):   0.1326
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5247
 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):  3.88E-006 Pa (2.91E-008 mm Hg)
  Log Koa (Koawin est  ): 14.121
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.773 
       Octanol/air (Koa) model:  32.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.965 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.5619 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.634 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    68.250000 E-17 cm3/molecule-sec
      Half-Life =     0.017 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Min
   Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  655.9
      Log Koc:  2.817 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.135E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.124  days   
  Kb Half-Life at pH 7:      11.243  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.433 (BCF = 27.1)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.689E+008  hours   (3.62E+007 days)
    Half-Life from Model Lake : 9.478E+009  hours   (3.949E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       0.000267        0.359        1000       
   Water     8.8             1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  1.87            1.3e+004     0          
     Persistence Time: 2.84e+003 hr

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