ChemSpider 2D Image | 3-(2-Furoyl)-4H-chromen-4-one | C14H8O4

3-(2-Furoyl)-4H-chromen-4-one

  • Molecular FormulaC14H8O4
  • Average mass240.211 Da
  • Monoisotopic mass240.042252 Da
  • ChemSpider ID651669

More details:

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

3-(2-Furoyl)-4H-chromen-4-on [German] [ACD/IUPAC Name]
3-(2-Furoyl)-4H-chromen-4-one [ACD/IUPAC Name]
3-(2-Furoyl)-4H-chromén-4-one [French] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 3-(2-furanylcarbonyl)- [ACD/Index Name]
3-(FURAN-2-CARBONYL)-4H-CHROMEN-4-ONE
3-(furan-2-carbonyl)chromen-4-one
313647-42-6 [RN]
C14H8O4

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

ZINC00187372 [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: 365.6±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.2±3.0 kJ/mol
    Flash Point: 174.9±27.9 °C
    Index of Refraction: 1.623
    Molar Refractivity: 61.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.46
    ACD/LogD (pH 5.5): 1.86
    ACD/BCF (pH 5.5): 15.31
    ACD/KOC (pH 5.5): 245.37
    ACD/LogD (pH 7.4): 1.86
    ACD/BCF (pH 7.4): 15.31
    ACD/KOC (pH 7.4): 245.37
    Polar Surface Area: 57 Å2
    Polarizability: 24.5±0.5 10-24cm3
    Surface Tension: 55.0±3.0 dyne/cm
    Molar Volume: 174.9±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) =  1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44E-006  (Modified Grain method)
    Subcooled liquid VP: 3.54E-005 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):  835.4
       log Kow used: 1.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  390.11 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.75E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.232E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.76  (KowWin est)
  Log Kaw used:  -8.559  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.319
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7788
   Biowin2 (Non-Linear Model)     :   0.7191
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5652  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5338  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4919
   Biowin6 (MITI Non-Linear Model):   0.3659
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5112
 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):  0.00472 Pa (3.54E-005 mm Hg)
  Log Koa (Koawin est  ): 10.319
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000636 
       Octanol/air (Koa) model:  0.00512 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0224 
       Mackay model           :  0.0484 
       Octanol/air (Koa) model:  0.29 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.1676 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.911 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.875000 E-17 cm3/molecule-sec
      Half-Life =     1.310 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0354 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  140.8
      Log Koc:  2.149 

 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 = -0.182 (BCF = 0.6574)
       log Kow used: 1.76 (estimated)

 Volatilization from Water:
    Henry LC:  6.75E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.344E+007  hours   (5.601E+005 days)
    Half-Life from Model Lake : 1.467E+008  hours   (6.111E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       0.000724        3.41         1000       
   Water     27.7            900          1000       
   Soil      72.2            1.8e+003     1000       
   Sediment  0.084           8.1e+003     0          
     Persistence Time: 1.3e+003 hr

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