ChemSpider 2D Image | Allyl {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetate | C25H24O7

Allyl {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetate

  • Molecular FormulaC25H24O7
  • Average mass436.454 Da
  • Monoisotopic mass436.152191 Da
  • ChemSpider ID1386447

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 d'allyle [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]-, 2-propen-1-yl ester [ACD/Index Name]
Allyl {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetate [ACD/IUPAC Name]
Allyl-{[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]
[3-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-6-ethyl-2-methyl-4-oxo-4H-chromen-7-yloxy]-acetic acid allyl ester
610760-11-7 [RN]
allyl 2-((3-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-6-ethyl-2-methyl-4-oxo-4H-chromen-7-yl)oxy)acetate
C25H24O7
MFCD04142933
prop-2-en-1-yl {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 595.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.7±3.0 kJ/mol
Flash Point: 257.0±30.2 °C
Index of Refraction: 1.582
Molar Refractivity: 115.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.96
ACD/LogD (pH 5.5): 4.39
ACD/BCF (pH 5.5): 1277.47
ACD/KOC (pH 5.5): 5822.69
ACD/LogD (pH 7.4): 4.39
ACD/BCF (pH 7.4): 1277.47
ACD/KOC (pH 7.4): 5822.69
Polar Surface Area: 80 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 47.3±3.0 dyne/cm
Molar Volume: 347.6±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) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-011  (Modified Grain method)
    Subcooled liquid VP: 2.11E-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):  0.4465
       log Kow used: 4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.9984 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 :   9.29E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.569E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -9.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.650
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3445
   Biowin2 (Non-Linear Model)     :   0.2062
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1439  (months      )
   Biowin4 (Primary Survey Model) :   3.4910  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4055
   Biowin6 (MITI Non-Linear Model):   0.0626
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6434
 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):  2.81E-007 Pa (2.11E-009 mm Hg)
  Log Koa (Koawin est  ): 13.650
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.7 
       Octanol/air (Koa) model:  11 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 511.0324 E-12 cm3/molecule-sec
      Half-Life =     0.021 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.070 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.072499 E-17 cm3/molecule-sec
      Half-Life =     0.095 Days (at 7E11 mol/cm3)
      Half-Life =      2.278 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  191.7
      Log Koc:  2.283 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.206E+001  L/mol-sec
  Kb Half-Life at pH 8:      15.959  hours  
  Kb Half-Life at pH 7:       6.649  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.714 (BCF = 51.73)
       log Kow used: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  9.29E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.317E+008  hours   (5.486E+006 days)
    Half-Life from Model Lake : 1.436E+009  hours   (5.985E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              41.52  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.11  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       0.00793         0.412        1000       
   Water     11.4            1.44e+003    1000       
   Soil      82.6            2.88e+003    1000       
   Sediment  5.98            1.3e+004     0          
     Persistence Time: 1.97e+003 hr




                    

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