ChemSpider 2D Image | Ethyl {[2-(2,3-dimethoxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}acetate | C21H20O7

Ethyl {[2-(2,3-dimethoxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}acetate

  • Molecular FormulaC21H20O7
  • Average mass384.379 Da
  • Monoisotopic mass384.120911 Da
  • ChemSpider ID1068931

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

{[2-(2,3-Diméthoxyphényl)-4-oxo-4H-chromén-3-yl]oxy}acétate d'éthyle [French] [ACD/IUPAC Name]
331459-67-7 [RN]
Acetic acid, 2-[[2-(2,3-dimethoxyphenyl)-4-oxo-4H-1-benzopyran-3-yl]oxy]-, ethyl ester [ACD/Index Name]
Ethyl {[2-(2,3-dimethoxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}acetate [ACD/IUPAC Name]
Ethyl 2-[[2-(2,3-dimethoxyphenyl)-4-oxo-4H-1-benzopyran-3-yl]oxy]acetate
Ethyl-{[2-(2,3-dimethoxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}acetat [German] [ACD/IUPAC Name]
ethyl 2-[2-(2,3-dimethoxyphenyl)-4-oxochromen-3-yloxy]acetate
ethyl 2-{[2-(2,3-dimethoxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}acetate
ethyl 2-{[2-(2,3-dimethoxyphenyl)-4-oxochromen-3-yl]oxy}acetate
ETHYL-2-((2-(2,3-DIMETHOXYPHENYL)-4-OXO-4H-CHROMEN-3-YL)OXY)ACETATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01088817 [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: 545.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.4±3.0 kJ/mol
    Flash Point: 238.5±30.2 °C
    Index of Refraction: 1.591
    Molar Refractivity: 99.5±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.65
    ACD/LogD (pH 5.5): 3.29
    ACD/BCF (pH 5.5): 185.67
    ACD/KOC (pH 5.5): 1464.10
    ACD/LogD (pH 7.4): 3.29
    ACD/BCF (pH 7.4): 185.67
    ACD/KOC (pH 7.4): 1464.10
    Polar Surface Area: 80 Å2
    Polarizability: 39.4±0.5 10-24cm3
    Surface Tension: 53.2±5.0 dyne/cm
    Molar Volume: 294.5±5.0 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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.33E-010  (Modified Grain method)
    Subcooled liquid VP: 4.69E-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):  29.4
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6036 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 :   1.86E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.169E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -10.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.599
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7939
   Biowin2 (Non-Linear Model)     :   0.9889
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2844  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7215  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7748
   Biowin6 (MITI Non-Linear Model):   0.5812
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0381
 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):  6.25E-006 Pa (4.69E-008 mm Hg)
  Log Koa (Koawin est  ): 12.599
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.48 
       Octanol/air (Koa) model:  0.975 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.945 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.2280 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.392 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    52.500000 E-17 cm3/molecule-sec
      Half-Life =     0.022 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 Min
   Fraction sorbed to airborne particulates (phi): 0.96 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  559.3
      Log Koc:  2.748 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.153E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.726  days   
  Kb Half-Life at pH 7:      37.263  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.366 (BCF = 2.323)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.171E+008  hours   (2.571E+007 days)
    Half-Life from Model Lake : 6.732E+009  hours   (2.805E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  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       0.000409        0.441        1000       
   Water     16.4            900          1000       
   Soil      83.5            1.8e+003     1000       
   Sediment  0.129           8.1e+003     0          
     Persistence Time: 1.62e+003 hr

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