ChemSpider 2D Image | 2-Methoxyethyl {[4-oxo-2-(3,4,5-trimethoxyphenyl)-4H-chromen-6-yl]oxy}acetate | C23H24O9

2-Methoxyethyl {[4-oxo-2-(3,4,5-trimethoxyphenyl)-4H-chromen-6-yl]oxy}acetate

  • Molecular FormulaC23H24O9
  • Average mass444.431 Da
  • Monoisotopic mass444.142029 Da
  • ChemSpider ID1349348

More details:

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

{[4-Oxo-2-(3,4,5-triméthoxyphényl)-4H-chromén-6-yl]oxy}acétate de 2-méthoxyéthyle [French] [ACD/IUPAC Name]
2-Methoxyethyl {[4-oxo-2-(3,4,5-trimethoxyphenyl)-4H-chromen-6-yl]oxy}acetate [ACD/IUPAC Name]
2-Methoxyethyl-{[4-oxo-2-(3,4,5-trimethoxyphenyl)-4H-chromen-6-yl]oxy}acetat [German] [ACD/IUPAC Name]
Acetic acid, 2-[[4-oxo-2-(3,4,5-trimethoxyphenyl)-4H-1-benzopyran-6-yl]oxy]-, 2-methoxyethyl ester [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 605.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.0±3.0 kJ/mol
Flash Point: 261.4±31.5 °C
Index of Refraction: 1.557
Molar Refractivity: 113.0±0.3 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 2.28
ACD/LogD (pH 5.5): 2.44
ACD/BCF (pH 5.5): 42.13
ACD/KOC (pH 5.5): 506.44
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 42.13
ACD/KOC (pH 7.4): 506.44
Polar Surface Area: 99 Å2
Polarizability: 44.8±0.5 10-24cm3
Surface Tension: 46.4±3.0 dyne/cm
Molar Volume: 351.2±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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-011  (Modified Grain method)
    Subcooled liquid VP: 2.77E-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):  15.4
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.56138 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 :   1.16E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.417E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -14.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.694
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0292
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0355  (months      )
   Biowin4 (Primary Survey Model) :   3.7891  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0262
   Biowin6 (MITI Non-Linear Model):   0.8140
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4579
 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):  3.69E-007 Pa (2.77E-009 mm Hg)
  Log Koa (Koawin est  ): 16.694
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.12 
       Octanol/air (Koa) model:  1.21E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 244.3455 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.525 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): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5714
      Log Koc:  3.757 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.160E+000  L/mol-sec
  Kb Half-Life at pH 8:      21.018  hours  
  Kb Half-Life at pH 7:       8.758  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.282 (BCF = 1.914)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.064E+013  hours   (4.434E+011 days)
    Half-Life from Model Lake : 1.161E+014  hours   (4.837E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.78  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.68  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       3.45e-007       0.75         1000       
   Water     16.4            1.44e+003    1000       
   Soil      83.5            2.88e+003    1000       
   Sediment  0.111           1.3e+004     0          
     Persistence Time: 2.25e+003 hr

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