ChemSpider 2D Image | Ethyl 2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}propanoate | C23H22O7

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

  • Molecular FormulaC23H22O7
  • Average mass410.417 Da
  • Monoisotopic mass410.136566 Da
  • ChemSpider ID3087823

More details:






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

2-{[3-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-méthyl-4-oxo-4H-chromén-7-yl]oxy}propanoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}propanoate [ACD/IUPAC Name]
Ethyl-2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}propanoat [German] [ACD/IUPAC Name]
Propanoic acid, 2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-4H-1-benzopyran-7-yl]oxy]-, ethyl ester [ACD/Index Name]
2-[3-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-methyl-4-oxo-4H-chromen-7-yloxy]-propionic acid ethyl ester
294854-71-0 [RN]
AC1MYVHB
AC1Q3215
AGN-PC-0K6NF2
AKOS002346553
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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: 559.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.1±3.0 kJ/mol
    Flash Point: 243.1±30.2 °C
    Index of Refraction: 1.581
    Molar Refractivity: 106.6±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.99
    ACD/LogD (pH 5.5): 3.62
    ACD/BCF (pH 5.5): 334.18
    ACD/KOC (pH 5.5): 2229.85
    ACD/LogD (pH 7.4): 3.62
    ACD/BCF (pH 7.4): 334.18
    ACD/KOC (pH 7.4): 2229.85
    Polar Surface Area: 80 Å2
    Polarizability: 42.3±0.5 10-24cm3
    Surface Tension: 47.9±3.0 dyne/cm
    Molar Volume: 320.1±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) =  3.25
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  514.37  (Adapted Stein & Brown method)
        Melting Pt (deg C):  219.31  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  9.98E-011  (Modified Grain method)
        Subcooled liquid VP: 1.19E-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):  4.423
           log Kow used: 3.25 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  17.555 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 :   8.51E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.219E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.25  (KowWin est)
      Log Kaw used:  -9.459  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.709
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.3023
       Biowin2 (Non-Linear Model)     :   0.1744
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2763  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5971  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4286
       Biowin6 (MITI Non-Linear Model):   0.0907
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.6679
     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):  1.59E-006 Pa (1.19E-008 mm Hg)
      Log Koa (Koawin est  ): 12.709
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.89 
           Octanol/air (Koa) model:  1.26 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.986 
           Mackay model           :  0.993 
           Octanol/air (Koa) model:  0.99 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 455.9698 E-12 cm3/molecule-sec
          Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    16.890 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): 0.99 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  53.79
          Log Koc:  1.731 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  1.196E-001  L/mol-sec
      Kb Half-Life at pH 8:      67.063  days   
      Kb Half-Life at pH 7:       1.836  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.963 (BCF = 9.174)
           log Kow used: 3.25 (estimated)
    
     Volatilization from Water:
        Henry LC:  8.51E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.394E+008  hours   (5.808E+006 days)
        Half-Life from Model Lake : 1.521E+009  hours   (6.336E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:               8.47  percent
        Total biodegradation:        0.15  percent
        Total sludge adsorption:     8.33  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       0.00481         0.345        1000       
       Water     14.1            900          1000       
       Soil      85.3            1.8e+003     1000       
       Sediment  0.568           8.1e+003     0          
         Persistence Time: 1.48e+003 hr
    
    
    
    
                        

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