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Search term: MF = 'C_{21}H_{22}O_{5}'
ChemSpider 2D Image | 2-Methoxyethyl 2-methyl-5-[(2-methylbenzyl)oxy]-1-benzofuran-3-carboxylate | C21H22O5

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

  • Molecular FormulaC21H22O5
  • Average mass354.396 Da
  • Monoisotopic mass354.146729 Da
  • ChemSpider ID1285332

More details:

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

2-Methoxyethyl 2-methyl-5-[(2-methylbenzyl)oxy]-1-benzofuran-3-carboxylate [ACD/IUPAC Name]
2-Methoxyethyl-2-methyl-5-[(2-methylbenzyl)oxy]-1-benzofuran-3-carboxylat [German] [ACD/IUPAC Name]
2-Méthyl-5-[(2-méthylbenzyl)oxy]-1-benzofurane-3-carboxylate de 2-méthoxyéthyle [French] [ACD/IUPAC Name]
3-Benzofurancarboxylic acid, 2-methyl-5-[(2-methylphenyl)methoxy]-, 2-methoxyethyl ester [ACD/Index Name]
2-methoxyethyl 2-methyl-5-((2-methylbenzyl)oxy)benzofuran-3-carboxylate
2-methoxyethyl 2-methyl-5-[(2-methylphenyl)methoxy]-1-benzofuran-3-carboxylate
2-methoxyethyl 2-methyl-5-[(2-methylphenyl)methoxy]benzo[b]furan-3-carboxylate
2-Methyl-5-(2-methyl-benzyloxy)-benzofuran-3-carboxylic acid 2-methoxy-ethyl ester
307552-50-7 [RN]
MFCD01956177

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

ZINC01797722 [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: 463.0±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.4±3.0 kJ/mol
    Flash Point: 233.8±27.3 °C
    Index of Refraction: 1.579
    Molar Refractivity: 100.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.72
    ACD/LogD (pH 5.5): 5.07
    ACD/BCF (pH 5.5): 4193.04
    ACD/KOC (pH 5.5): 13633.27
    ACD/LogD (pH 7.4): 5.07
    ACD/BCF (pH 7.4): 4193.04
    ACD/KOC (pH 7.4): 13633.27
    Polar Surface Area: 58 Å2
    Polarizability: 39.6±0.5 10-24cm3
    Surface Tension: 43.6±3.0 dyne/cm
    Molar Volume: 300.9±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) =  4.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.73E-009  (Modified Grain method)
    Subcooled liquid VP: 4.17E-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):  0.3237
       log Kow used: 4.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.42958 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.06E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.402E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.98  (KowWin est)
  Log Kaw used:  -7.903  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.883
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6469
   Biowin2 (Non-Linear Model)     :   0.8838
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3397  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4957  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3822
   Biowin6 (MITI Non-Linear Model):   0.1377
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5178
 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):  5.56E-005 Pa (4.17E-007 mm Hg)
  Log Koa (Koawin est  ): 12.883
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.054 
       Octanol/air (Koa) model:  1.87 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.661 
       Mackay model           :  0.812 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.5533 E-12 cm3/molecule-sec
      Half-Life =     0.138 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.655 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.736 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.273E+004
      Log Koc:  4.105 

 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 = 3.137 (BCF = 1370)
       log Kow used: 4.98 (estimated)

 Volatilization from Water:
    Henry LC:  3.06E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.602E+006  hours   (1.501E+005 days)
    Half-Life from Model Lake : 3.929E+007  hours   (1.637E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              77.06  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.38  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       0.00631         3.31         1000       
   Water     8.45            900          1000       
   Soil      73              1.8e+003     1000       
   Sediment  18.5            8.1e+003     0          
     Persistence Time: 2.15e+003 hr

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