ChemSpider 2D Image | MFCD00705859 | C21H20O6

MFCD00705859

  • Molecular FormulaC21H20O6
  • Average mass368.380 Da
  • Monoisotopic mass368.125977 Da
  • ChemSpider ID850181

More details:






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

3-Benzofurancarboxylic acid, 5-(2-ethoxy-2-oxoethoxy)-2-phenyl-, ethyl ester [ACD/Index Name]
5-(2-Éthoxy-2-oxoéthoxy)-2-phényl-1-benzofurane-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
5-ETHOXYCARBONYLMETHOXY-2-PHENYL-BENZOFURAN-3-CARBOXYLIC ACID ETHYL ESTER
Ethyl 5-(2-ethoxy-2-oxoethoxy)-2-phenyl-1-benzofuran-3-carboxylate [ACD/IUPAC Name]
Ethyl-5-(2-ethoxy-2-oxoethoxy)-2-phenyl-1-benzofuran-3-carboxylat [German] [ACD/IUPAC Name]
MFCD00705859
300733-39-5 [RN]
C21H20O6
ethyl 2-[3-(ethoxycarbonyl)-2-phenylbenzo[b]furan-5-yloxy]acetate
ethyl 5-(2-ethoxy-2-oxoethoxy)-2-phenylbenzofuran-3-carboxylate

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

EU-0035401 [DBID]
ZINC00625850 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 514.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.6±3.0 kJ/mol
Flash Point: 264.7±30.1 °C
Index of Refraction: 1.572
Molar Refractivity: 99.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.51
ACD/LogD (pH 5.5): 4.74
ACD/BCF (pH 5.5): 2352.42
ACD/KOC (pH 5.5): 9014.19
ACD/LogD (pH 7.4): 4.74
ACD/BCF (pH 7.4): 2352.42
ACD/KOC (pH 7.4): 9014.19
Polar Surface Area: 75 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 44.8±3.0 dyne/cm
Molar Volume: 303.0±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) =  4.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.86E-009  (Modified Grain method)
    Subcooled liquid VP: 2.16E-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):  0.4277
       log Kow used: 4.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.29948 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.56E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.775E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.74  (KowWin est)
  Log Kaw used:  -7.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.469
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1805
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6294  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8562  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7137
   Biowin6 (MITI Non-Linear Model):   0.5973
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7314
 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):  2.88E-005 Pa (2.16E-007 mm Hg)
  Log Koa (Koawin est  ): 12.469
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.104 
       Octanol/air (Koa) model:  0.723 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.79 
       Mackay model           :  0.893 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.1681 E-12 cm3/molecule-sec
      Half-Life =     0.248 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.973 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.841 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.22E+004
      Log Koc:  4.346 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.243E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.891  days   
  Kb Half-Life at pH 7:      18.906  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.951 (BCF = 893.4)
       log Kow used: 4.74 (estimated)

 Volatilization from Water:
    Henry LC:  4.56E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.464E+006  hours   (1.027E+005 days)
    Half-Life from Model Lake : 2.688E+007  hours   (1.12E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              67.79  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.18  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       0.0156          5.95         1000       
   Water     9.6             900          1000       
   Soil      78              1.8e+003     1000       
   Sediment  12.4            8.1e+003     0          
     Persistence Time: 1.99e+003 hr




                    

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