ChemSpider 2D Image | 2-Methoxyethyl 5-[(ethoxycarbonyl)oxy]-2-methyl-1-benzofuran-3-carboxylate | C16H18O7

2-Methoxyethyl 5-[(ethoxycarbonyl)oxy]-2-methyl-1-benzofuran-3-carboxylate

  • Molecular FormulaC16H18O7
  • Average mass322.310 Da
  • Monoisotopic mass322.105255 Da
  • ChemSpider ID576947

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

2-Methoxyethyl 5-[(ethoxycarbonyl)oxy]-2-methyl-1-benzofuran-3-carboxylate [ACD/IUPAC Name]
2-Methoxyethyl-5-[(ethoxycarbonyl)oxy]-2-methyl-1-benzofuran-3-carboxylat [German] [ACD/IUPAC Name]
3-Benzofurancarboxylic acid, 5-[(ethoxycarbonyl)oxy]-2-methyl-, 2-methoxyethyl ester [ACD/Index Name]
5-[(Éthoxycarbonyl)oxy]-2-méthyl-1-benzofurane-3-carboxylate de 2-méthoxyéthyle [French] [ACD/IUPAC Name]
2-methoxyethyl 5-((ethoxycarbonyl)oxy)-2-methylbenzofuran-3-carboxylate
2-methoxyethyl 5-ethoxycarbonyloxy-2-methyl-1-benzofuran-3-carboxylate
3-[(2-methoxyethyl)oxycarbonyl]-2-methylbenzo[b]furan-5-yl ethoxyformate
3-benzo[b]furancarboxylic acid,5-[(ethoxycarbonyl)oxy]-2-methyl-,2-methoxyethyl ester
3-BENZOFURANCARBOXYLIC ACID 5-[(ETHOXYCARBONYL)OXY]-2-METHYL-,2-METHOXYETHYL ESTER
3-Benzofurancarboxylic acid, 5-[(ethoxycarbonyl)oxy]-2-methyl-, 2-methoxyethyl ester (9CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000037072 [DBID]
SMR000035057 [DBID]
ZINC02396610 [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: 410.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.2±3.0 kJ/mol
    Flash Point: 201.8±28.7 °C
    Index of Refraction: 1.540
    Molar Refractivity: 81.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 2.50
    ACD/LogD (pH 5.5): 2.91
    ACD/BCF (pH 5.5): 96.29
    ACD/KOC (pH 5.5): 915.10
    ACD/LogD (pH 7.4): 2.91
    ACD/BCF (pH 7.4): 96.29
    ACD/KOC (pH 7.4): 915.10
    Polar Surface Area: 84 Å2
    Polarizability: 32.4±0.5 10-24cm3
    Surface Tension: 43.3±3.0 dyne/cm
    Molar Volume: 260.4±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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.34E-007  (Modified Grain method)
    Subcooled liquid VP: 3.49E-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):  55.15
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  153.19 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.28E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.799E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -6.873  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.473
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4756
   Biowin2 (Non-Linear Model)     :   0.4156
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5436  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5334  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3136
   Biowin6 (MITI Non-Linear Model):   0.0798
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0114
 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):  0.000465 Pa (3.49E-006 mm Hg)
  Log Koa (Koawin est  ): 9.473
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00645 
       Octanol/air (Koa) model:  0.000729 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.189 
       Mackay model           :  0.34 
       Octanol/air (Koa) model:  0.0551 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.1710 E-12 cm3/molecule-sec
      Half-Life =     0.394 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.724 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.265 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  539.6
      Log Koc:  2.732 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.224E-002  L/mol-sec
  Kb Half-Life at pH 8:      97.540  days   
  Kb Half-Life at pH 7:       2.670  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.298 (BCF = 19.87)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  3.28E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.205E+005  hours   (1.335E+004 days)
    Half-Life from Model Lake : 3.496E+006  hours   (1.457E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.41  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.31  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       0.0309          9.45         1000       
   Water     15.7            900          1000       
   Soil      84.2            1.8e+003     1000       
   Sediment  0.155           8.1e+003     0          
     Persistence Time: 1.59e+003 hr

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