ChemSpider 2D Image | 6H-[1]Benzofuro[3,2-c]chromen-6-one | C15H8O3

6H-[1]Benzofuro[3,2-c]chromen-6-one

  • Molecular FormulaC15H8O3
  • Average mass236.222 Da
  • Monoisotopic mass236.047348 Da
  • ChemSpider ID553855

More details:






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

6H-[1]Benzofuro[3,2-c]chromen-6-on [German] [ACD/IUPAC Name]
6H-[1]Benzofuro[3,2-c]chromen-6-one [ACD/IUPAC Name]
6H-[1]Benzofuro[3,2-c]chromén-6-one [French] [ACD/IUPAC Name]
6H-Benzofuro(3,2-c)(1)benzopyran-6-one
6H-Benzofuro[3,2-c][1]benzopyran-6-one [ACD/Index Name]
[1]benzoxolo[3,2-c]chromen-6-one
479-12-9 [RN]
6-benzofurano[3,2-c]chromenone
Benzofurano(3',2':3,4)coumarin
benzofurano[3,2-c]chromen-6-one
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 417.2±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.1±3.0 kJ/mol
Flash Point: 206.1±20.1 °C
Index of Refraction: 1.697
Molar Refractivity: 65.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.23
ACD/LogD (pH 5.5): 4.09
ACD/BCF (pH 5.5): 762.29
ACD/KOC (pH 5.5): 4023.69
ACD/LogD (pH 7.4): 4.09
ACD/BCF (pH 7.4): 762.29
ACD/KOC (pH 7.4): 4023.69
Polar Surface Area: 39 Å2
Polarizability: 26.0±0.5 10-24cm3
Surface Tension: 57.7±3.0 dyne/cm
Molar Volume: 170.5±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) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-007  (Modified Grain method)
    Subcooled liquid VP: 2.66E-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):  15.01
       log Kow used: 2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.7979 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.36E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.796E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  -4.749  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.279
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8093
   Biowin2 (Non-Linear Model)     :   0.9767
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8173  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7359  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4188
   Biowin6 (MITI Non-Linear Model):   0.2918
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2445
 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):  0.000355 Pa (2.66E-006 mm Hg)
  Log Koa (Koawin est  ): 7.279
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00846 
       Octanol/air (Koa) model:  4.67E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.234 
       Mackay model           :  0.404 
       Octanol/air (Koa) model:  0.000373 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.2459 E-12 cm3/molecule-sec
      Half-Life =     0.379 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.544 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.319 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.039E+004
      Log Koc:  4.017 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.250 (BCF = 17.8)
       log Kow used: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  4.36E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2065  hours   (86.06 days)
    Half-Life from Model Lake : 2.266E+004  hours   (944.2 days)

 Removal In Wastewater Treatment:
    Total removal:               3.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.08  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.705           9.09         1000       
   Water     25.6            360          1000       
   Soil      73.5            720          1000       
   Sediment  0.187           3.24e+003    0          
     Persistence Time: 484 hr




                    

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