ChemSpider 2D Image | Methyl 6-(3,4-dimethoxyphenyl)-3-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylate | C19H20O6

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

  • Molecular FormulaC19H20O6
  • Average mass344.358 Da
  • Monoisotopic mass344.125977 Da
  • ChemSpider ID2416509

More details:

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

2-Benzofurancarboxylic acid, 6-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-3-methyl-4-oxo-, methyl ester [ACD/Index Name]
6-(3,4-Diméthoxyphényl)-3-méthyl-4-oxo-4,5,6,7-tétrahydro-1-benzofurane-2-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 6-(3,4-dimethoxyphenyl)-3-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylate [ACD/IUPAC Name]
Methyl-6-(3,4-dimethoxyphenyl)-3-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylat [German] [ACD/IUPAC Name]
6-(3,4-Dimethoxy-phenyl)-3-methyl-4-oxo-4,5,6,7-tetrahydro-benzofuran-2-carboxylic acid methyl ester
859669-02-6 [RN]
methyl 6-(3,4-dimethoxyphenyl)-3-methyl-4-oxo-4,5,6,7-tetrahydrobenzofuran-2-carboxylate
methyl 6-(3,4-dimethoxyphenyl)-3-methyl-4-oxo-5,6,7-trihydrobenzo[2,1-d]furan-2-carboxylate
methyl 6-(3,4-dimethoxyphenyl)-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate

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

BAS 13558019 [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: 504.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.3±3.0 kJ/mol
    Flash Point: 258.6±30.1 °C
    Index of Refraction: 1.550
    Molar Refractivity: 89.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.24
    ACD/LogD (pH 5.5): 3.49
    ACD/BCF (pH 5.5): 267.03
    ACD/KOC (pH 5.5): 1899.05
    ACD/LogD (pH 7.4): 3.49
    ACD/BCF (pH 7.4): 267.03
    ACD/KOC (pH 7.4): 1899.05
    Polar Surface Area: 75 Å2
    Polarizability: 35.6±0.5 10-24cm3
    Surface Tension: 43.5±3.0 dyne/cm
    Molar Volume: 281.9±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) =  2.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-008  (Modified Grain method)
    Subcooled liquid VP: 6.67E-007 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):  33.26
       log Kow used: 2.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.171 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 :   3.48E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.894E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.70  (KowWin est)
  Log Kaw used:  -8.847  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.547
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7357
   Biowin2 (Non-Linear Model)     :   0.9674
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3561  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6336  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5971
   Biowin6 (MITI Non-Linear Model):   0.3955
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2111
 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):  8.89E-005 Pa (6.67E-007 mm Hg)
  Log Koa (Koawin est  ): 11.547
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0337 
       Octanol/air (Koa) model:  0.0865 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.549 
       Mackay model           :  0.73 
       Octanol/air (Koa) model:  0.874 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 174.3350 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.736 Hrs
   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): 0.639 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  52.05
      Log Koc:  1.716 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.069E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.614  years  
  Kb Half-Life at pH 7:     106.143  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.377 (BCF = 23.85)
       log Kow used: 2.70 (estimated)

 Volatilization from Water:
    Henry LC:  3.48E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.122E+007  hours   (1.301E+006 days)
    Half-Life from Model Lake : 3.406E+008  hours   (1.419E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.81  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.70  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       0.00073         1.31         1000       
   Water     14.5            900          1000       
   Soil      85.3            1.8e+003     1000       
   Sediment  0.174           8.1e+003     0          
     Persistence Time: 1.7e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement