ChemSpider 2D Image | 2-Methoxyethyl 6-(2,4-dimethoxyphenyl)-3-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylate | C21H24O7

2-Methoxyethyl 6-(2,4-dimethoxyphenyl)-3-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylate

  • Molecular FormulaC21H24O7
  • Average mass388.411 Da
  • Monoisotopic mass388.152191 Da
  • ChemSpider ID2416511

More details:

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

2-Benzofurancarboxylic acid, 6-(2,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-3-methyl-4-oxo-, 2-methoxyethyl ester [ACD/Index Name]
2-Methoxyethyl 6-(2,4-dimethoxyphenyl)-3-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylate [ACD/IUPAC Name]
2-Methoxyethyl-6-(2,4-dimethoxyphenyl)-3-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylat [German] [ACD/IUPAC Name]
6-(2,4-Diméthoxyphényl)-3-méthyl-4-oxo-4,5,6,7-tétrahydro-1-benzofurane-2-carboxylate de 2-méthoxyéthyle [French] [ACD/IUPAC Name]
2-methoxyethyl 6-(2,4-dimethoxyphenyl)-3-methyl-4-oxo-4,5,6,7-tetrahydrobenzofuran-2-carboxylate
2-methoxyethyl 6-(2,4-dimethoxyphenyl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate
864761-20-6 [RN]

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

BAS 13558021 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 527.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.2±3.0 kJ/mol
    Flash Point: 272.8±30.1 °C
    Index of Refraction: 1.540
    Molar Refractivity: 100.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.80
    ACD/LogD (pH 5.5): 3.06
    ACD/BCF (pH 5.5): 124.00
    ACD/KOC (pH 5.5): 1096.67
    ACD/LogD (pH 7.4): 3.06
    ACD/BCF (pH 7.4): 124.00
    ACD/KOC (pH 7.4): 1096.67
    Polar Surface Area: 84 Å2
    Polarizability: 40.0±0.5 10-24cm3
    Surface Tension: 43.4±3.0 dyne/cm
    Molar Volume: 321.3±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) =  2.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-009  (Modified Grain method)
    Subcooled liquid VP: 8.81E-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):  11.13
       log Kow used: 2.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68.324 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.41E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.281E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.94  (KowWin est)
  Log Kaw used:  -10.655  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.595
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3674
   Biowin2 (Non-Linear Model)     :   0.3395
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2501  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5603  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5663
   Biowin6 (MITI Non-Linear Model):   0.2800
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4164
 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):  1.17E-005 Pa (8.81E-008 mm Hg)
  Log Koa (Koawin est  ): 13.595
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.255 
       Octanol/air (Koa) model:  9.66 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.902 
       Mackay model           :  0.953 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 339.6623 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.673 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec
      Half-Life =     0.504 Days (at 7E11 mol/cm3)
      Half-Life =     12.090 Hrs
   Fraction sorbed to airborne particulates (phi): 0.928 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.77
      Log Koc:  1.250 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.257E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.159  years  
  Kb Half-Life at pH 7:      51.593  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.564 (BCF = 36.65)
       log Kow used: 2.94 (estimated)

 Volatilization from Water:
    Henry LC:  5.41E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.133E+009  hours   (8.887E+007 days)
    Half-Life from Model Lake : 2.327E+010  hours   (9.695E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.21  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.09  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       6.05e-005       0.711        1000       
   Water     13.1            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  0.261           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

    Click to predict properties on the Chemicalize site


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