ChemSpider 2D Image | 2-Methoxyethyl 2-methyl-5-(2-oxo-2-phenylethoxy)-1-benzofuran-3-carboxylate | C21H20O6

2-Methoxyethyl 2-methyl-5-(2-oxo-2-phenylethoxy)-1-benzofuran-3-carboxylate

  • Molecular FormulaC21H20O6
  • Average mass368.380 Da
  • Monoisotopic mass368.125977 Da
  • ChemSpider ID2165709

More details:

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

2-Methoxyethyl 2-methyl-5-(2-oxo-2-phenylethoxy)-1-benzofuran-3-carboxylate [ACD/IUPAC Name]
2-Methoxyethyl-2-methyl-5-(2-oxo-2-phenylethoxy)-1-benzofuran-3-carboxylat [German] [ACD/IUPAC Name]
2-Méthyl-5-(2-oxo-2-phényléthoxy)-1-benzofurane-3-carboxylate de 2-méthoxyéthyle [French] [ACD/IUPAC Name]
3-Benzofurancarboxylic acid, 2-methyl-5-(2-oxo-2-phenylethoxy)-, 2-methoxyethyl ester [ACD/Index Name]
2-methoxyethyl 2-methyl-5-(2-oxo-2-phenylethoxy)benzo[b]furan-3-carboxylate
2-methoxyethyl 2-methyl-5-(2-oxo-2-phenylethoxy)benzofuran-3-carboxylate
2-METHOXYETHYL 2-METHYL-5-PHENACYLOXY-1-BENZOFURAN-3-CARBOXYLATE
2-Methyl-5-(2-oxo-2-phenyl-ethoxy)-benzofuran-3-carboxylic acid 2-methoxy-ethyl
2-Methyl-5-(2-oxo-2-phenyl-ethoxy)-benzofuran-3-carboxylic acid 2-methoxy-ethyl ester
300557-22-6 [RN]

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

BAS 02375428 [DBID]
BIM-0002570.P001 [DBID]
CBMicro_002603 [DBID]
ZINC02667119 [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: 504.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.4±3.0 kJ/mol
Flash Point: 258.9±30.1 °C
Index of Refraction: 1.584
Molar Refractivity: 100.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.68
ACD/LogD (pH 5.5): 3.74
ACD/BCF (pH 5.5): 413.47
ACD/KOC (pH 5.5): 2596.91
ACD/LogD (pH 7.4): 3.74
ACD/BCF (pH 7.4): 413.47
ACD/KOC (pH 7.4): 2596.91
Polar Surface Area: 75 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 46.8±3.0 dyne/cm
Molar Volume: 299.8±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) =  3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-009  (Modified Grain method)
    Subcooled liquid VP: 1.13E-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):  4.292
       log Kow used: 3.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.983 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.23E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.841E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (KowWin est)
  Log Kaw used:  -9.879  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.449
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7205
   Biowin2 (Non-Linear Model)     :   0.9308
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3832  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5267  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5302
   Biowin6 (MITI Non-Linear Model):   0.2616
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3818
 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):  1.51E-005 Pa (1.13E-007 mm Hg)
  Log Koa (Koawin est  ): 13.449
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.199 
       Octanol/air (Koa) model:  6.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.878 
       Mackay model           :  0.941 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.5689 E-12 cm3/molecule-sec
      Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.793 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.909 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1328
      Log Koc:  3.123 

 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 = 1.208 (BCF = 16.14)
       log Kow used: 3.57 (estimated)

 Volatilization from Water:
    Henry LC:  3.23E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.479E+008  hours   (1.45E+007 days)
    Half-Life from Model Lake : 3.795E+009  hours   (1.581E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              14.72  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.53  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       0.00027         3.59         1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.984           8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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