ChemSpider 2D Image | 4H-Furo[3,2-c]chromen-4-one | C11H6O3

4H-Furo[3,2-c]chromen-4-one

  • Molecular FormulaC11H6O3
  • Average mass186.163 Da
  • Monoisotopic mass186.031693 Da
  • ChemSpider ID1229379

More details:






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

4H-Furo[3,2-c][1]benzopyran-4-one [ACD/Index Name]
4H-Furo[3,2-c]chromen-4-on [German] [ACD/IUPAC Name]
4H-Furo[3,2-c]chromen-4-one [ACD/IUPAC Name]
4H-Furo[3,2-c]chromén-4-one [French] [ACD/IUPAC Name]
07.09.2290
07/09/2290
2290-09-7 [RN]
furo[3,2-c]chromen-4-one
MFCD01443927 [MDL number]

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

ZINC01403528 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 336.6±11.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.0±3.0 kJ/mol
    Flash Point: 157.4±19.3 °C
    Index of Refraction: 1.619
    Molar Refractivity: 47.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.94
    ACD/LogD (pH 5.5): 2.68
    ACD/BCF (pH 5.5): 64.04
    ACD/KOC (pH 5.5): 683.38
    ACD/LogD (pH 7.4): 2.68
    ACD/BCF (pH 7.4): 64.04
    ACD/KOC (pH 7.4): 683.38
    Polar Surface Area: 39 Å2
    Polarizability: 19.0±0.5 10-24cm3
    Surface Tension: 51.4±3.0 dyne/cm
    Molar Volume: 136.4±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) =  1.59
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  340.83  (Adapted Stein & Brown method)
        Melting Pt (deg C):  104.10  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.67E-005  (Modified Grain method)
        Subcooled liquid VP: 0.000218 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):  2262
           log Kow used: 1.59 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  3074 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylates
           Vinyl/Allyl Ethers
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.15E-006  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.974E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.59  (KowWin est)
      Log Kaw used:  -4.056  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  5.646
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4857
       Biowin2 (Non-Linear Model)     :   0.7340
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.9193  (weeks       )
       Biowin4 (Primary Survey Model) :   3.7984  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5487
       Biowin6 (MITI Non-Linear Model):   0.5070
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2219
     Ready Biodegradability Prediction:   YES
    
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
    
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  0.0291 Pa (0.000218 mm Hg)
      Log Koa (Koawin est  ): 5.646
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000103 
           Octanol/air (Koa) model:  1.09E-007 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00371 
           Mackay model           :  0.00819 
           Octanol/air (Koa) model:  8.69E-006 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  82.5556 E-12 cm3/molecule-sec
          Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.555 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec
          Half-Life =     0.504 Days (at 7E11 mol/cm3)
          Half-Life =     12.090 Hrs
       Fraction sorbed to airborne particulates (phi): 0.00595 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  30.26
          Log Koc:  1.481 
    
     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 = 0.523 (BCF = 3.332)
           log Kow used: 1.59 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.15E-006 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:        373  hours   (15.54 days)
        Half-Life from Model Lake :       4183  hours   (174.3 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.12  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.91  percent
        Total to Air:                0.12  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.32            2.47         1000       
       Water     37.4            360          1000       
       Soil      62.1            720          1000       
       Sediment  0.0936          3.24e+003    0          
         Persistence Time: 381 hr
    
    
    
    
                        

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