ChemSpider 2D Image | MFCD01082846 | C19H12O5

MFCD01082846

  • Molecular FormulaC19H12O5
  • Average mass320.296 Da
  • Monoisotopic mass320.068481 Da
  • ChemSpider ID636140

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

3-(1-Benzofuran-2-yl)-4-oxo-4H-chromen-7-yl acetate [ACD/IUPAC Name]
3-(1-Benzofuran-2-yl)-4-oxo-4H-chromen-7-yl-acetat [German] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 7-(acetyloxy)-3-(2-benzofuranyl)- [ACD/Index Name]
Acétate de 3-(1-benzofuran-2-yl)-4-oxo-4H-chromén-7-yle [French] [ACD/IUPAC Name]
MFCD01082846
[3-(1-benzofuran-2-yl)-4-oxochromen-7-yl] acetate
3-(1-BENZOFURAN-2-YL)-4-OXOCHROMEN-7-YL ACETATE
3-(benzofuran-2-yl)-4-oxo-4H-chromen-7-yl acetate
3-benzo[d]furan-2-yl-4-oxochromen-7-yl acetate
55367-45-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00138808 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 501.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.0±3.0 kJ/mol
    Flash Point: 256.9±30.1 °C
    Index of Refraction: 1.654
    Molar Refractivity: 85.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.36
    ACD/LogD (pH 5.5): 3.90
    ACD/BCF (pH 5.5): 540.60
    ACD/KOC (pH 5.5): 3146.27
    ACD/LogD (pH 7.4): 3.90
    ACD/BCF (pH 7.4): 540.60
    ACD/KOC (pH 7.4): 3146.27
    Polar Surface Area: 66 Å2
    Polarizability: 34.0±0.5 10-24cm3
    Surface Tension: 56.0±3.0 dyne/cm
    Molar Volume: 233.8±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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.67E-009  (Modified Grain method)
    Subcooled liquid VP: 2.78E-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):  7.114
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.034 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.23E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.767E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -8.762  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.412
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9080
   Biowin2 (Non-Linear Model)     :   0.9871
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5510  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6695  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4883
   Biowin6 (MITI Non-Linear Model):   0.2479
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1225
 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):  3.71E-005 Pa (2.78E-007 mm Hg)
  Log Koa (Koawin est  ): 12.412
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0809 
       Octanol/air (Koa) model:  0.634 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.745 
       Mackay model           :  0.866 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.7421 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.497 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   Fraction sorbed to airborne particulates (phi): 0.806 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3973
      Log Koc:  3.599 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.135E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.124  days   
  Kb Half-Life at pH 7:      11.243  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.271 (BCF = 18.66)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  4.23E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.477E+007  hours   (1.032E+006 days)
    Half-Life from Model Lake : 2.702E+008  hours   (1.126E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       0.00155         1.4          1000       
   Water     11.6            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  1.19            8.1e+003     0          
     Persistence Time: 1.82e+003 hr

    Click to predict properties on the Chemicalize site


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