ChemSpider 2D Image | 2-Ethoxyethyl {[3-(4-methoxyphenoxy)-4-oxo-4H-chromen-7-yl]oxy}acetate | C22H22O8

2-Ethoxyethyl {[3-(4-methoxyphenoxy)-4-oxo-4H-chromen-7-yl]oxy}acetate

  • Molecular FormulaC22H22O8
  • Average mass414.405 Da
  • Monoisotopic mass414.131470 Da
  • ChemSpider ID1269850

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

{[3-(4-Méthoxyphénoxy)-4-oxo-4H-chromén-7-yl]oxy}acétate de 2-éthoxyéthyle [French] [ACD/IUPAC Name]
2-Ethoxyethyl {[3-(4-methoxyphenoxy)-4-oxo-4H-chromen-7-yl]oxy}acetate [ACD/IUPAC Name]
2-Ethoxyethyl-{[3-(4-methoxyphenoxy)-4-oxo-4H-chromen-7-yl]oxy}acetat [German] [ACD/IUPAC Name]
Acetic acid, 2-[[3-(4-methoxyphenoxy)-4-oxo-4H-1-benzopyran-7-yl]oxy]-, 2-ethoxyethyl ester [ACD/Index Name]
2-ethoxyethyl 2-((3-(4-methoxyphenoxy)-4-oxo-4H-chromen-7-yl)oxy)acetate
2-ethoxyethyl 2-[3-(4-methoxyphenoxy)-4-oxochromen-7-yl]oxyacetate
2-ethoxyethyl 2-[3-(4-methoxyphenoxy)-4-oxochromen-7-yloxy]acetate
2-ETHOXYETHYL 2-{[3-(4-METHOXYPHENOXY)-4-OXO-4H-CHROMEN-7-YL]OXY}ACETATE
2-ETHOXYETHYL 2-{[3-(4-METHOXYPHENOXY)-4-OXOCHROMEN-7-YL]OXY}ACETATE
384361-49-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-641/40789187 [DBID]
ZINC01748221 [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: 559.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.2±3.0 kJ/mol
    Flash Point: 243.2±30.2 °C
    Index of Refraction: 1.567
    Molar Refractivity: 106.1±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 3.37
    ACD/LogD (pH 5.5): 2.78
    ACD/BCF (pH 5.5): 76.04
    ACD/KOC (pH 5.5): 772.79
    ACD/LogD (pH 7.4): 2.78
    ACD/BCF (pH 7.4): 76.04
    ACD/KOC (pH 7.4): 772.79
    Polar Surface Area: 90 Å2
    Polarizability: 42.1±0.5 10-24cm3
    Surface Tension: 49.0±3.0 dyne/cm
    Molar Volume: 325.0±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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.23E-011  (Modified Grain method)
    Subcooled liquid VP: 1.11E-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):  7.379
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.083 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 :   2.39E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.821E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -11.010  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.970
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9115
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1599  (months      )
   Biowin4 (Primary Survey Model) :   3.7553  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9853
   Biowin6 (MITI Non-Linear Model):   0.8391
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2741
 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):  1.48E-006 Pa (1.11E-008 mm Hg)
  Log Koa (Koawin est  ): 13.970
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03 
       Octanol/air (Koa) model:  22.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 248.0301 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.517 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.375000 E-17 cm3/molecule-sec
      Half-Life =     0.262 Days (at 7E11 mol/cm3)
      Half-Life =      6.287 Hrs
   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    :  1905
      Log Koc:  3.280 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.160E+000  L/mol-sec
  Kb Half-Life at pH 8:      21.018  hours  
  Kb Half-Life at pH 7:       8.758  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.740 (BCF = 5.493)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.987E+009  hours   (2.078E+008 days)
    Half-Life from Model Lake :  5.44E+010  hours   (2.267E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               5.36  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.24  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       0.000142        0.889        1000       
   Water     10.9            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  0.249           1.3e+004     0          
     Persistence Time: 2.65e+003 hr

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