ChemSpider 2D Image | 2-Methoxyethyl 5-(2-furoyloxy)-2-methyl-1-benzofuran-3-carboxylate | C18H16O7

2-Methoxyethyl 5-(2-furoyloxy)-2-methyl-1-benzofuran-3-carboxylate

  • Molecular FormulaC18H16O7
  • Average mass344.315 Da
  • Monoisotopic mass344.089600 Da
  • ChemSpider ID1451686

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

2-Methoxyethyl 5-(2-furoyloxy)-2-methyl-1-benzofuran-3-carboxylate [ACD/IUPAC Name]
2-Methoxyethyl-5-(2-furoyloxy)-2-methyl-1-benzofuran-3-carboxylat [German] [ACD/IUPAC Name]
3-Benzofurancarboxylic acid, 5-[(2-furanylcarbonyl)oxy]-2-methyl-, 2-methoxyethyl ester [ACD/Index Name]
5-(2-Furoyloxy)-2-méthyl-1-benzofurane-3-carboxylate de 2-méthoxyéthyle [French] [ACD/IUPAC Name]
5-(Furan-2-carbonyloxy)-2-methyl-benzofuran-3-carboxylic acid 2-methoxy-ethyl ester
2-methoxyethyl 5-((furan-2-carbonyl)oxy)-2-methylbenzofuran-3-carboxylate
2-methoxyethyl 5-(furan-2-carbonyloxy)-2-methyl-1-benzofuran-3-carboxylate
2-methoxyethyl 5-[(furan-2-ylcarbonyl)oxy]-2-methyl-1-benzofuran-3-carboxylate
3-[(2-methoxyethyl)oxycarbonyl]-2-methylbenzo[b]furan-5-yl furan-2-carboxylate
300556-88-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01057802 [DBID]
EU-0010902 [DBID]
MLS000595273 [DBID]
SMR000149796 [DBID]
ZINC02250301 [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: 448.8±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.7±3.0 kJ/mol
    Flash Point: 225.3±27.3 °C
    Index of Refraction: 1.575
    Molar Refractivity: 87.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.86
    ACD/LogD (pH 5.5): 3.38
    ACD/BCF (pH 5.5): 218.38
    ACD/KOC (pH 5.5): 1644.44
    ACD/LogD (pH 7.4): 3.38
    ACD/BCF (pH 7.4): 218.38
    ACD/KOC (pH 7.4): 1644.44
    Polar Surface Area: 88 Å2
    Polarizability: 34.9±0.5 10-24cm3
    Surface Tension: 47.4±3.0 dyne/cm
    Molar Volume: 266.1±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) =  2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-007  (Modified Grain method)
    Subcooled liquid VP: 2.94E-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):  26.15
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  167.49 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.980E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -8.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.069
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6393
   Biowin2 (Non-Linear Model)     :   0.9685
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6352  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7306  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5667
   Biowin6 (MITI Non-Linear Model):   0.3268
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0494
 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):  0.000392 Pa (2.94E-006 mm Hg)
  Log Koa (Koawin est  ): 11.069
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00765 
       Octanol/air (Koa) model:  0.0288 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.217 
       Mackay model           :  0.38 
       Octanol/air (Koa) model:  0.697 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.4287 E-12 cm3/molecule-sec
      Half-Life =     0.171 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.056 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.298 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1490
      Log Koc:  3.173 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.152E+000  L/mol-sec
  Kb Half-Life at pH 8:       6.966  days   
  Kb Half-Life at pH 7:      69.663  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.472 (BCF = 29.64)
       log Kow used: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.873E+006  hours   (3.28E+005 days)
    Half-Life from Model Lake : 8.588E+007  hours   (3.578E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.31  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       0.00142         4.11         1000       
   Water     13.7            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  0.211           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

    Click to predict properties on the Chemicalize site


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