ChemSpider 2D Image | 2-Methoxyethyl 5-[(2,6-dimethoxybenzoyl)oxy]-2-methyl-1-benzofuran-3-carboxylate | C22H22O8

2-Methoxyethyl 5-[(2,6-dimethoxybenzoyl)oxy]-2-methyl-1-benzofuran-3-carboxylate

  • Molecular FormulaC22H22O8
  • Average mass414.405 Da
  • Monoisotopic mass414.131470 Da
  • ChemSpider ID579671

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

2-Methoxyethyl 5-[(2,6-dimethoxybenzoyl)oxy]-2-methyl-1-benzofuran-3-carboxylate [ACD/IUPAC Name]
2-Methoxyethyl-5-[(2,6-dimethoxybenzoyl)oxy]-2-methyl-1-benzofuran-3-carboxylat [German] [ACD/IUPAC Name]
3-Benzofurancarboxylic acid, 5-[(2,6-dimethoxybenzoyl)oxy]-2-methyl-, 2-methoxyethyl ester [ACD/Index Name]
5-[(2,6-Diméthoxybenzoyl)oxy]-2-méthyl-1-benzofurane-3-carboxylate de 2-méthoxyéthyle [French] [ACD/IUPAC Name]
2-methoxyethyl 5-((2,6-dimethoxybenzoyl)oxy)-2-methylbenzofuran-3-carboxylate
2-methoxyethyl 5-(2,6-dimethoxybenzoyl)oxy-2-methyl-1-benzofuran-3-carboxylate
2-methoxyethyl 5-(2,6-dimethoxybenzoyloxy)-2-methyl-1-benzofuran-3-carboxylate
2-methoxyethyl 5-{[(2,6-dimethoxyphenyl)carbonyl]oxy}-2-methyl-1-benzofuran-3-carboxylate
3-[(2-methoxyethyl)oxycarbonyl]-2-methylbenzo[b]furan-5-yl 2,6-dimethoxybenzoate
5-(2,6-Dimethoxy-benzoyloxy)-2-methyl-benzofuran-3-carboxylic acid 2-methoxy-ethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000084581 [DBID]
SMR000047510 [DBID]
ZINC02204314 [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: 554.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.5±3.0 kJ/mol
    Flash Point: 289.1±30.1 °C
    Index of Refraction: 1.572
    Molar Refractivity: 109.0±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 3.40
    ACD/LogD (pH 5.5): 3.73
    ACD/BCF (pH 5.5): 404.74
    ACD/KOC (pH 5.5): 2557.54
    ACD/LogD (pH 7.4): 3.73
    ACD/BCF (pH 7.4): 404.74
    ACD/KOC (pH 7.4): 2557.54
    Polar Surface Area: 93 Å2
    Polarizability: 43.2±0.5 10-24cm3
    Surface Tension: 44.9±3.0 dyne/cm
    Molar Volume: 331.3±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-009  (Modified Grain method)
    Subcooled liquid VP: 6.21E-008 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):  1.258
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.0849 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.83E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.201E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -10.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.565
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8697
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3640  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7837  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7495
   Biowin6 (MITI Non-Linear Model):   0.4845
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1475
 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):  8.28E-006 Pa (6.21E-008 mm Hg)
  Log Koa (Koawin est  ): 14.565
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.362 
       Octanol/air (Koa) model:  90.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.929 
       Mackay model           :  0.967 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 227.1685 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.565 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.948 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1451
      Log Koc:  3.162 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.903E-001  L/mol-sec
  Kb Half-Life at pH 8:      16.362  days   
  Kb Half-Life at pH 7:     163.620  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.273 (BCF = 187.3)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  4.83E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.468E+009  hours   (1.028E+008 days)
    Half-Life from Model Lake : 2.692E+010  hours   (1.122E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       6.68e-005       1.13         1000       
   Water     11.1            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  1.89            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

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