ChemSpider 2D Image | Ethyl 3-(3,4-dimethoxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromene-2-carboxylate | C20H18O8

Ethyl 3-(3,4-dimethoxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromene-2-carboxylate

  • Molecular FormulaC20H18O8
  • Average mass386.352 Da
  • Monoisotopic mass386.100159 Da
  • ChemSpider ID4603081

More details:

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

3-(3,4-Diméthoxyphényl)-5,7-dihydroxy-4-oxo-4H-chromène-2-carboxylate d'éthyle [French] [ACD/IUPAC Name]
4H-1-Benzopyran-2-carboxylic acid, 3-(3,4-dimethoxyphenyl)-5,7-dihydroxy-4-oxo-, ethyl ester [ACD/Index Name]
Ethyl 3-(3,4-dimethoxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromene-2-carboxylate [ACD/IUPAC Name]
Ethyl-3-(3,4-dimethoxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-2-carboxylat [German] [ACD/IUPAC Name]
610758-68-4 [RN]
ethyl 3-(3,4-dimethoxyphenyl)-5,7-dihydroxy-4-oxochromene-2-carboxylate

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

ZINC01321217 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 589.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 91.2±3.0 kJ/mol
    Flash Point: 210.0±23.6 °C
    Index of Refraction: 1.619
    Molar Refractivity: 96.9±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.10
    ACD/LogD (pH 5.5): 2.72
    ACD/BCF (pH 5.5): 64.63
    ACD/KOC (pH 5.5): 645.21
    ACD/LogD (pH 7.4): 1.32
    ACD/BCF (pH 7.4): 2.61
    ACD/KOC (pH 7.4): 26.08
    Polar Surface Area: 112 Å2
    Polarizability: 38.4±0.5 10-24cm3
    Surface Tension: 58.9±3.0 dyne/cm
    Molar Volume: 276.2±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) =  3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.99E-013  (Modified Grain method)
    Subcooled liquid VP: 4.75E-011 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):  34.6
       log Kow used: 3.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  108.87 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.43E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.393E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  -15.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.063
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3720
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4015  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8078  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8301
   Biowin6 (MITI Non-Linear Model):   0.6648
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6217
 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):  6.33E-009 Pa (4.75E-011 mm Hg)
  Log Koa (Koawin est  ): 18.063
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  474 
       Octanol/air (Koa) model:  2.84E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 217.0759 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.591 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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8092
      Log Koc:  3.908 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.814 (BCF = 6.522)
       log Kow used: 3.06 (estimated)

 Volatilization from Water:
    Henry LC:  2.43E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.736E+013  hours   (1.973E+012 days)
    Half-Life from Model Lake : 5.166E+014  hours   (2.153E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               6.23  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.11  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       5.26e-006       0.815        1000       
   Water     12.6            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  0.329           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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