ChemSpider 2D Image | 3-(2-Ethoxyphenoxy)-2-methyl-4-oxo-4H-chromen-7-yl 2-furoate | C23H18O7

3-(2-Ethoxyphenoxy)-2-methyl-4-oxo-4H-chromen-7-yl 2-furoate

  • Molecular FormulaC23H18O7
  • Average mass406.385 Da
  • Monoisotopic mass406.105255 Da
  • ChemSpider ID1516705

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

2-Furancarboxylic acid, 3-(2-ethoxyphenoxy)-2-methyl-4-oxo-4H-1-benzopyran-7-yl ester [ACD/Index Name]
2-Furoate de 3-(2-éthoxyphénoxy)-2-méthyl-4-oxo-4H-chromén-7-yle [French] [ACD/IUPAC Name]
3-(2-Ethoxyphenoxy)-2-methyl-4-oxo-4H-chromen-7-yl 2-furoate [ACD/IUPAC Name]
3-(2-Ethoxyphenoxy)-2-methyl-4-oxo-4H-chromen-7-yl-2-furoat [German] [ACD/IUPAC Name]
Furan-2-carboxylic acid 3-(2-ethoxy-phenoxy)-2-methyl-4-oxo-4H-chromen-7-yl ester
[3-(2-ethoxyphenoxy)-2-methyl-4-oxochromen-7-yl] furan-2-carboxylate
3-(2-ethoxyphenoxy)-2-methyl-4-oxo-4H-chromen-7-yl furan-2-carboxylate
3-(2-ethoxyphenoxy)-2-methyl-4-oxochromen-7-yl furan-2-carboxylate
844447-94-5 [RN]
AC1M0G7T
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000559617 [DBID]
SMR000149733 [DBID]
ZINC02400363 [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: 544.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.3±3.0 kJ/mol
    Flash Point: 282.8±30.1 °C
    Index of Refraction: 1.601
    Molar Refractivity: 106.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.75
    ACD/LogD (pH 5.5): 4.70
    ACD/BCF (pH 5.5): 2192.73
    ACD/KOC (pH 5.5): 8571.83
    ACD/LogD (pH 7.4): 4.70
    ACD/BCF (pH 7.4): 2192.73
    ACD/KOC (pH 7.4): 8571.83
    Polar Surface Area: 84 Å2
    Polarizability: 42.0±0.5 10-24cm3
    Surface Tension: 50.4±3.0 dyne/cm
    Molar Volume: 309.3±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) =  3.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.9E-011  (Modified Grain method)
    Subcooled liquid VP: 8.76E-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):  1.534
       log Kow used: 3.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12843 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 :   5.73E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.405E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.82  (KowWin est)
  Log Kaw used:  -8.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.450
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1308
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2445  (months      )
   Biowin4 (Primary Survey Model) :   3.6995  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6827
   Biowin6 (MITI Non-Linear Model):   0.4282
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0626
 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):  1.17E-006 Pa (8.76E-009 mm Hg)
  Log Koa (Koawin est  ): 12.450
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.57 
       Octanol/air (Koa) model:  0.692 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.5471 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.065 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    28.437500 E-17 cm3/molecule-sec
      Half-Life =     0.040 Days (at 7E11 mol/cm3)
      Half-Life =     58.030 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.341E+004
      Log Koc:  4.524 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.843E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.373  days   
  Kb Half-Life at pH 7:      13.730  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.400 (BCF = 25.12)
       log Kow used: 3.82 (estimated)

 Volatilization from Water:
    Henry LC:  5.73E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.06E+007  hours   (8.583E+005 days)
    Half-Life from Model Lake : 2.247E+008  hours   (9.363E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              22.57  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.31  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       0.0127          0.665        1000       
   Water     12.1            1.44e+003    1000       
   Soil      85.6            2.88e+003    1000       
   Sediment  2.32            1.3e+004     0          
     Persistence Time: 1.92e+003 hr

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