ChemSpider 2D Image | 3-Oxo-2,3-dihydro-1-benzofuran-6-yl 3,4-dimethoxybenzoate | C17H14O6

3-Oxo-2,3-dihydro-1-benzofuran-6-yl 3,4-dimethoxybenzoate

  • Molecular FormulaC17H14O6
  • Average mass314.289 Da
  • Monoisotopic mass314.079041 Da
  • ChemSpider ID639552

More details:

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

3,4-Diméthoxybenzoate de 3-oxo-2,3-dihydro-1-benzofuran-6-yle [French] [ACD/IUPAC Name]
3-Oxo-2,3-dihydro-1-benzofuran-6-yl 3,4-dimethoxybenzoate [ACD/IUPAC Name]
3-Oxo-2,3-dihydro-1-benzofuran-6-yl-3,4-dimethoxybenzoat [German] [ACD/IUPAC Name]
Benzoic acid, 3,4-dimethoxy-, 2,3-dihydro-3-oxo-6-benzofuranyl ester [ACD/Index Name]
3-oxo-2,3-dihydrobenzofuran-6-yl 3,4-dimethoxybenzoate
3-oxo-2-hydrobenzo[3,4-b]furan-6-yl 3,4-dimethoxybenzoate

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

EU-0082643 [DBID]
ZINC00145985 [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: 515.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.7±3.0 kJ/mol
Flash Point: 230.2±30.2 °C
Index of Refraction: 1.594
Molar Refractivity: 80.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.50
ACD/LogD (pH 5.5): 2.76
ACD/BCF (pH 5.5): 73.65
ACD/KOC (pH 5.5): 755.34
ACD/LogD (pH 7.4): 2.76
ACD/BCF (pH 7.4): 73.65
ACD/KOC (pH 7.4): 755.34
Polar Surface Area: 71 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 50.4±3.0 dyne/cm
Molar Volume: 237.5±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) =  1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4E-008  (Modified Grain method)
    Subcooled liquid VP: 1.39E-006 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):  267.4
       log Kow used: 1.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65.034 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.186E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.85  (KowWin est)
  Log Kaw used:  -9.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.182
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1747
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4480  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8324  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8941
   Biowin6 (MITI Non-Linear Model):   0.8450
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2984
 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):  0.000185 Pa (1.39E-006 mm Hg)
  Log Koa (Koawin est  ): 11.182
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0162 
       Octanol/air (Koa) model:  0.0373 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.369 
       Mackay model           :  0.564 
       Octanol/air (Koa) model:  0.749 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.5677 E-12 cm3/molecule-sec
      Half-Life =     0.257 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.088 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.467 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  492.1
      Log Koc:  2.692 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.180E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.919  days   
  Kb Half-Life at pH 7:      19.190  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.117 (BCF = 0.7636)
       log Kow used: 1.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.105E+007  hours   (3.794E+006 days)
    Half-Life from Model Lake : 9.933E+008  hours   (4.139E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       0.000203        6.18         1000       
   Water     25.9            900          1000       
   Soil      74              1.8e+003     1000       
   Sediment  0.0851          8.1e+003     0          
     Persistence Time: 1.34e+003 hr

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