ChemSpider 2D Image | Ethyl 3-(3,4-dimethoxyphenyl)-7-(2-methoxy-2-oxoethoxy)-4-oxo-4H-chromene-2-carboxylate | C23H22O9

Ethyl 3-(3,4-dimethoxyphenyl)-7-(2-methoxy-2-oxoethoxy)-4-oxo-4H-chromene-2-carboxylate

  • Molecular FormulaC23H22O9
  • Average mass442.415 Da
  • Monoisotopic mass442.126373 Da
  • ChemSpider ID1093647

More details:

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

3-(3,4-Diméthoxyphényl)-7-(2-méthoxy-2-oxoéthoxy)-4-oxo-4H-chromène-2-carboxylate d'éthyle [French] [ACD/IUPAC Name]
4H-1-Benzopyran-2-carboxylic acid, 3-(3,4-dimethoxyphenyl)-7-(2-methoxy-2-oxoethoxy)-4-oxo-, ethyl ester [ACD/Index Name]
Ethyl 3-(3,4-dimethoxyphenyl)-7-(2-methoxy-2-oxoethoxy)-4-oxo-4H-chromene-2-carboxylate [ACD/IUPAC Name]
Ethyl-3-(3,4-dimethoxyphenyl)-7-(2-methoxy-2-oxoethoxy)-4-oxo-4H-chromen-2-carboxylat [German] [ACD/IUPAC Name]
3-(3,4-dimethoxyphenyl)-4-keto-7-(2-keto-2-methoxy-ethoxy)chromene-2-carboxylic acid ethyl ester
3-(3,4-Dimethoxy-phenyl)-7-methoxycarbonylmethoxy-4-oxo-4H-chromene-2-carboxylic acid ethyl ester
610762-46-4 [RN]
methyl 2-[3-(3,4-dimethoxyphenyl)-2-(ethoxycarbonyl)-4-oxochromen-7-yloxy]acetate

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 584.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.4±3.0 kJ/mol
    Flash Point: 252.9±30.2 °C
    Index of Refraction: 1.566
    Molar Refractivity: 110.9±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 2.67
    ACD/LogD (pH 5.5): 2.95
    ACD/BCF (pH 5.5): 103.31
    ACD/KOC (pH 5.5): 962.34
    ACD/LogD (pH 7.4): 2.95
    ACD/BCF (pH 7.4): 103.31
    ACD/KOC (pH 7.4): 962.34
    Polar Surface Area: 107 Å2
    Polarizability: 43.9±0.5 10-24cm3
    Surface Tension: 49.0±3.0 dyne/cm
    Molar Volume: 339.9±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) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.54E-011  (Modified Grain method)
    Subcooled liquid VP: 6.98E-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):  5.976
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.39046 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Esters
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.397E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -13.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.000
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4197
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2469  (months      )
   Biowin4 (Primary Survey Model) :   3.9536  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1318
   Biowin6 (MITI Non-Linear Model):   0.9189
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6611
 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):  9.31E-007 Pa (6.98E-009 mm Hg)
  Log Koa (Koawin est  ): 16.000
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.22 
       Octanol/air (Koa) model:  2.45E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 218.7797 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.587 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4718
      Log Koc:  3.674 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.454E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.801  days   
  Kb Half-Life at pH 7:      18.009  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.664 (BCF = 4.615)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.958E+011  hours   (2.899E+010 days)
    Half-Life from Model Lake :  7.59E+012  hours   (3.163E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.66  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.55  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       1.72e-006       0.81         1000       
   Water     11.5            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  0.208           1.3e+004     0          
     Persistence Time: 2.61e+003 hr

    Click to predict properties on the Chemicalize site


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