ChemSpider 2D Image | MFCD00525178 | C23H22O7

MFCD00525178

  • Molecular FormulaC23H22O7
  • Average mass410.417 Da
  • Monoisotopic mass410.136566 Da
  • ChemSpider ID852850

More details:

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

{[3-(2,3-Dihydro-1,4-benzodioxin-6-yl)-6-éthyl-2-méthyl-4-oxo-4H-chromén-7-yl]oxy}acétate de méthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-2-methyl-4-oxo-4H-1-benzopyran-7-yl]oxy]-, methyl ester [ACD/Index Name]
Methyl {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetate [ACD/IUPAC Name]
Methyl-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetat [German] [ACD/IUPAC Name]
MFCD00525178
227094-60-2 [RN]
METHYL ([3-(2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)-6-ETHYL-2-METHYL-4-OXO-4H-CHROMEN-7-YL]OXY)ACETATE
methyl 2-((3-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-6-ethyl-2-methyl-4-oxo-4H-chromen-7-yl)oxy)acetate
methyl 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl]oxyacetate
methyl 2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetate

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

EU-0036493 [DBID]
ZINC00630478 [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: 567.4±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: 246.8±30.2 °C
    Index of Refraction: 1.584
    Molar Refractivity: 107.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.10
    ACD/LogD (pH 5.5): 3.72
    ACD/BCF (pH 5.5): 396.68
    ACD/KOC (pH 5.5): 2520.97
    ACD/LogD (pH 7.4): 3.72
    ACD/BCF (pH 7.4): 396.68
    ACD/KOC (pH 7.4): 2520.97
    Polar Surface Area: 80 Å2
    Polarizability: 42.4±0.5 10-24cm3
    Surface Tension: 48.4±3.0 dyne/cm
    Molar Volume: 319.5±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.06E-011  (Modified Grain method)
    Subcooled liquid VP: 7.88E-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):  3.428
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.76 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 :   7.08E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.547E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -9.538  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.918
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3569
   Biowin2 (Non-Linear Model)     :   0.2733
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2015  (months      )
   Biowin4 (Primary Survey Model) :   3.5286  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4154
   Biowin6 (MITI Non-Linear Model):   0.0794
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5284
 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):  1.05E-006 Pa (7.88E-009 mm Hg)
  Log Koa (Koawin est  ): 12.918
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.86 
       Octanol/air (Koa) model:  2.03 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 483.4556 E-12 cm3/molecule-sec
      Half-Life =     0.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.929 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.872499 E-17 cm3/molecule-sec
      Half-Life =     0.105 Days (at 7E11 mol/cm3)
      Half-Life =      2.530 Hrs
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  56.36
      Log Koc:  1.751 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.452E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.802  days   
  Kb Half-Life at pH 7:      18.017  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.062 (BCF = 11.55)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  7.08E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.675E+008  hours   (6.981E+006 days)
    Half-Life from Model Lake : 1.828E+009  hours   (7.615E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  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       0.00396         0.439        1000       
   Water     11              1.44e+003    1000       
   Soil      88.2            2.88e+003    1000       
   Sediment  0.703           1.3e+004     0          
     Persistence Time: 2.28e+003 hr

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