ChemSpider 2D Image | Ethyl 6-hydroxy-8-(4-hydroxy-3,5-dimethoxyphenyl)-6-methyl-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromene-7-carboxylate | C22H24O9

Ethyl 6-hydroxy-8-(4-hydroxy-3,5-dimethoxyphenyl)-6-methyl-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromene-7-carboxylate

  • Molecular FormulaC22H24O9
  • Average mass432.421 Da
  • Monoisotopic mass432.142029 Da
  • ChemSpider ID318545

More details:

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

6H-1,3-Dioxolo[4,5-g][1]benzopyran-7-carboxylic acid, 7,8-dihydro-6-hydroxy-8-(4-hydroxy-3,5-dimethoxyphenyl)-6-methyl-, ethyl ester [ACD/Index Name]
6-Hydroxy-8-(4-hydroxy-3,5-diméthoxyphényl)-6-méthyl-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromène-7-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 6-hydroxy-8-(4-hydroxy-3,5-dimethoxyphenyl)-6-methyl-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromene-7-carboxylate [ACD/IUPAC Name]
Ethyl-6-hydroxy-8-(4-hydroxy-3,5-dimethoxyphenyl)-6-methyl-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromen-7-carboxylat [German] [ACD/IUPAC Name]

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

NCI60_005651 [DBID]
NSC618864 [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: 557.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.3±3.0 kJ/mol
Flash Point: 190.4±23.6 °C
Index of Refraction: 1.591
Molar Refractivity: 107.7±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.26
ACD/LogD (pH 5.5): 2.24
ACD/BCF (pH 5.5): 29.44
ACD/KOC (pH 5.5): 391.85
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 29.36
ACD/KOC (pH 7.4): 390.78
Polar Surface Area: 113 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 53.5±3.0 dyne/cm
Molar Volume: 318.6±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) =  1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-013  (Modified Grain method)
    Subcooled liquid VP: 2.08E-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):  227.4
       log Kow used: 1.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  109.25 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.49E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.536E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.68  (KowWin est)
  Log Kaw used:  -19.460  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.140
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8822
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9098  (months      )
   Biowin4 (Primary Survey Model) :   3.5678  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7870
   Biowin6 (MITI Non-Linear Model):   0.4718
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3733
 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):  2.77E-009 Pa (2.08E-011 mm Hg)
  Log Koa (Koawin est  ): 21.140
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E+003 
       Octanol/air (Koa) model:  3.39E+008 
   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 = 211.2399 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.608 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1077
      Log Koc:  3.032 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.187E-007  L/mol-sec
  Kb Half-Life at pH 8: 1.850E+005  years  
  Kb Half-Life at pH 7: 1.850E+006  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.590 (BCF = 3.891)
       log Kow used: 1.68 (estimated)

 Volatilization from Water:
    Henry LC:  8.49E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.436E+018  hours   (5.982E+016 days)
    Half-Life from Model Lake : 1.566E+019  hours   (6.526E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       4.59e-010       1.22         1000       
   Water     30.5            1.44e+003    1000       
   Soil      69.4            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.62e+003 hr

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