ChemSpider 2D Image | Methyl 5-[2-(allyloxy)-2-oxoethoxy]-2-methyl-1-benzofuran-3-carboxylate | C16H16O6

Methyl 5-[2-(allyloxy)-2-oxoethoxy]-2-methyl-1-benzofuran-3-carboxylate

  • Molecular FormulaC16H16O6
  • Average mass304.295 Da
  • Monoisotopic mass304.094696 Da
  • ChemSpider ID1308283

More details:

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

3-Benzofurancarboxylic acid, 2-methyl-5-[2-oxo-2-(2-propen-1-yloxy)ethoxy]-, methyl ester [ACD/Index Name]
5-[2-(Allyloxy)-2-oxoéthoxy]-2-méthyl-1-benzofurane-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 5-[2-(allyloxy)-2-oxoethoxy]-2-methyl-1-benzofuran-3-carboxylate [ACD/IUPAC Name]
Methyl-5-[2-(allyloxy)-2-oxoethoxy]-2-methyl-1-benzofuran-3-carboxylat [German] [ACD/IUPAC Name]
384364-13-0 [RN]
methyl 2-methyl-5-(2-oxo-2-prop-2-enoxyethoxy)-1-benzofuran-3-carboxylate
methyl 2-methyl-5-[2-oxo-2-(prop-2-en-1-yloxy)ethoxy]-1-benzofuran-3-carboxylate
prop-2-enyl 2-[3-(methoxycarbonyl)-2-methylbenzo[b]furan-5-yloxy]acetate

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

ZINC01901776 [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: 416.9±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.0±3.0 kJ/mol
    Flash Point: 206.0±27.3 °C
    Index of Refraction: 1.553
    Molar Refractivity: 79.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.16
    ACD/LogD (pH 5.5): 3.10
    ACD/BCF (pH 5.5): 133.68
    ACD/KOC (pH 5.5): 1157.30
    ACD/LogD (pH 7.4): 3.10
    ACD/BCF (pH 7.4): 133.68
    ACD/KOC (pH 7.4): 1157.30
    Polar Surface Area: 75 Å2
    Polarizability: 31.6±0.5 10-24cm3
    Surface Tension: 42.8±3.0 dyne/cm
    Molar Volume: 249.1±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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.33E-006  (Modified Grain method)
    Subcooled liquid VP: 3.02E-005 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):  14.8
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.238 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.89E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.442E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -6.699  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.089
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1376
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6742  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8752  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8735
   Biowin6 (MITI Non-Linear Model):   0.8303
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4516
 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):  0.00403 Pa (3.02E-005 mm Hg)
  Log Koa (Koawin est  ): 10.089
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000745 
       Octanol/air (Koa) model:  0.00301 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0262 
       Mackay model           :  0.0563 
       Octanol/air (Koa) model:  0.194 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.8530 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.513 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0412 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  951.8
      Log Koc:  2.979 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.210E+001  L/mol-sec
  Kb Half-Life at pH 8:      15.906  hours  
  Kb Half-Life at pH 7:       6.627  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.909 (BCF = 81.12)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  4.89E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.089E+005  hours   (8703 days)
    Half-Life from Model Lake : 2.279E+006  hours   (9.494E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       0.0283          2.67         1000       
   Water     13.4            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  0.747           8.1e+003     0          
     Persistence Time: 1.55e+003 hr

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