ChemSpider 2D Image | MFCD02167131 | C20H18O5

MFCD02167131

  • Molecular FormulaC20H18O5
  • Average mass338.354 Da
  • Monoisotopic mass338.115417 Da
  • ChemSpider ID747193

More details:






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

2-Méthyl-5-[(4-méthylbenzoyl)oxy]-1-benzofurane-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
3-Benzofurancarboxylic acid, 2-methyl-5-[(4-methylbenzoyl)oxy]-, ethyl ester [ACD/Index Name]
ETHYL 2-METHYL-5-((4-METHYLBENZOYL)OXY)-1-BENZOFURAN-3-CARBOXYLATE
Ethyl 2-methyl-5-[(4-methylbenzoyl)oxy]-1-benzofuran-3-carboxylate [ACD/IUPAC Name]
Ethyl-2-methyl-5-[(4-methylbenzoyl)oxy]-1-benzofuran-3-carboxylat [German] [ACD/IUPAC Name]
MFCD02167131
2-Methyl-5-(4-methyl-benzoyloxy)-benzofuran-3-carboxylic acid ethyl ester
3-(ethoxycarbonyl)-2-methylbenzo[b]furan-5-yl 4-methylbenzoate
315237-49-1 [RN]
ethyl 2-methyl-5-((4-methylbenzoyl)oxy)benzofuran-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0002871.P001 [DBID]
CBMicro_002828 [DBID]
EU-0074168 [DBID]
ZINC00408759 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 481.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.6±3.0 kJ/mol
Flash Point: 245.0±28.7 °C
Index of Refraction: 1.596
Molar Refractivity: 94.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.47
ACD/LogD (pH 5.5): 5.36
ACD/BCF (pH 5.5): 6994.68
ACD/KOC (pH 5.5): 19664.18
ACD/LogD (pH 7.4): 5.36
ACD/BCF (pH 7.4): 6994.68
ACD/KOC (pH 7.4): 19664.18
Polar Surface Area: 66 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 46.5±3.0 dyne/cm
Molar Volume: 276.7±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) =  5.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-007  (Modified Grain method)
    Subcooled liquid VP: 1.86E-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):  0.3822
       log Kow used: 5.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.8222 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.200E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.01  (KowWin est)
  Log Kaw used:  -6.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.285
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0442
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5822  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6804  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5833
   Biowin6 (MITI Non-Linear Model):   0.3904
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2853
 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):  0.000248 Pa (1.86E-006 mm Hg)
  Log Koa (Koawin est  ): 11.285
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0121 
       Octanol/air (Koa) model:  0.0473 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.304 
       Mackay model           :  0.492 
       Octanol/air (Koa) model:  0.791 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.2717 E-12 cm3/molecule-sec
      Half-Life =     0.480 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.763 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.398 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.405E+004
      Log Koc:  4.381 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.451E-001  L/mol-sec
  Kb Half-Life at pH 8:      32.729  days   
  Kb Half-Life at pH 7:     327.288  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.159 (BCF = 1442)
       log Kow used: 5.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.285E+004  hours   (3452 days)
    Half-Life from Model Lake : 9.039E+005  hours   (3.766E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              78.02  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.34  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       0.082           11.5         1000       
   Water     8.96            900          1000       
   Soil      70              1.8e+003     1000       
   Sediment  20.9            8.1e+003     0          
     Persistence Time: 1.97e+003 hr




                    

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