ChemSpider 2D Image | 3-(1-Benzofuran-2-ylcarbonyl)-1-benzofuran-5-yl acetate | C19H12O5

3-(1-Benzofuran-2-ylcarbonyl)-1-benzofuran-5-yl acetate

  • Molecular FormulaC19H12O5
  • Average mass320.296 Da
  • Monoisotopic mass320.068481 Da
  • ChemSpider ID471051

More details:

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

3-(1-Benzofuran-2-ylcarbonyl)-1-benzofuran-5-yl acetate [ACD/IUPAC Name]
3-(1-Benzofuran-2-ylcarbonyl)-1-benzofuran-5-yl-acetat [German] [ACD/IUPAC Name]
Acétate de 3-(1-benzofuran-2-ylcarbonyl)-1-benzofuran-5-yle [French] [ACD/IUPAC Name]
Methanone, [5-(acetyloxy)-3-benzofuranyl]-2-benzofuranyl- [ACD/Index Name]
3-(1-BENZOFURAN-2-CARBONYL)-1-BENZOFURAN-5-YL ACETATE
3-(benzo[d]furan-2-ylcarbonyl)benzo[b]furan-5-yl acetate
Acetic acid 3-(benzofuran-2-carbonyl)-benzofuran-5-yl ester
Benzofurane-5-carboxylic acid, 3-(2-benzofuroyl)-, methyl ester

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

A2273/0095796 [DBID]
TimTec1_000194 [DBID]
ZINC00036624 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 484.0±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.9±3.0 kJ/mol
Flash Point: 246.5±24.6 °C
Index of Refraction: 1.655
Molar Refractivity: 87.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.05
ACD/LogD (pH 5.5): 3.65
ACD/BCF (pH 5.5): 348.17
ACD/KOC (pH 5.5): 2296.24
ACD/LogD (pH 7.4): 3.65
ACD/BCF (pH 7.4): 348.17
ACD/KOC (pH 7.4): 2296.24
Polar Surface Area: 70 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 52.7±3.0 dyne/cm
Molar Volume: 239.0±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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.68E-009  (Modified Grain method)
    Subcooled liquid VP: 3.53E-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):  0.6251
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.134 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.22E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.504E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -8.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.632
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7761
   Biowin2 (Non-Linear Model)     :   0.8896
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6091  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5924  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2951
   Biowin6 (MITI Non-Linear Model):   0.0878
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3224
 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):  4.71E-005 Pa (3.53E-007 mm Hg)
  Log Koa (Koawin est  ): 11.632
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0637 
       Octanol/air (Koa) model:  0.105 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.697 
       Mackay model           :  0.836 
       Octanol/air (Koa) model:  0.894 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.1683 E-12 cm3/molecule-sec
      Half-Life =     0.197 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.370 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.767 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.747E+004
      Log Koc:  4.242 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.306E+000  L/mol-sec
  Kb Half-Life at pH 8:       6.143  days   
  Kb Half-Life at pH 7:      61.430  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.222 (BCF = 16.69)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.22E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.72E+006  hours   (1.967E+005 days)
    Half-Life from Model Lake : 5.149E+007  hours   (2.145E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              15.25  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.04  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       0.00657         4.74         1000       
   Water     11.7            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  1.05            8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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