ChemSpider 2D Image | Furanochromone | C11H6O3

Furanochromone

  • Molecular FormulaC11H6O3
  • Average mass186.163 Da
  • Monoisotopic mass186.031693 Da
  • ChemSpider ID114232

More details:






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

5H-Furo[3,2-g][1]benzopyran-5-one [ACD/Index Name]
5H-Furo[3,2-g]chromen-5-on [German] [ACD/IUPAC Name]
5H-Furo[3,2-g]chromen-5-one [ACD/IUPAC Name]
5H-Furo[3,2-g]chromén-5-one [French] [ACD/IUPAC Name]
Furanochromone [Wiki]
5H-furo(3,2-g)(1)benzopyran-5-one
67777-61-1 [RN]
68385-96-6 [RN]
FBPO

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

Density: 1.4±0.1 g/cm3
Boiling Point: 310.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.1±3.0 kJ/mol
Flash Point: 141.6±27.9 °C
Index of Refraction: 1.667
Molar Refractivity: 49.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.83
ACD/LogD (pH 5.5): 1.92
ACD/BCF (pH 5.5): 16.97
ACD/KOC (pH 5.5): 264.15
ACD/LogD (pH 7.4): 1.92
ACD/BCF (pH 7.4): 16.97
ACD/KOC (pH 7.4): 264.15
Polar Surface Area: 39 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 55.5±3.0 dyne/cm
Molar Volume: 134.0±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) =  2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.92E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000476 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):  569
       log Kow used: 2.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  88.666 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 :   7.86E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.840E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.29  (KowWin est)
  Log Kaw used:  -5.493  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.783
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7977
   Biowin2 (Non-Linear Model)     :   0.8966
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7072  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6340  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5165
   Biowin6 (MITI Non-Linear Model):   0.4613
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0934
 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):  0.0635 Pa (0.000476 mm Hg)
  Log Koa (Koawin est  ): 7.783
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.73E-005 
       Octanol/air (Koa) model:  1.49E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0017 
       Mackay model           :  0.00377 
       Octanol/air (Koa) model:  0.00119 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.6933 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.552 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
   Fraction sorbed to airborne particulates (phi): 0.00274 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  235.2
      Log Koc:  2.371 

 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 = 0.223 (BCF = 1.672)
       log Kow used: 2.29 (estimated)

 Volatilization from Water:
    Henry LC:  7.86E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.016E+004  hours   (423.5 days)
    Half-Life from Model Lake :  1.11E+005  hours   (4625 days)

 Removal In Wastewater Treatment:
    Total removal:               2.63  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.52  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       0.124           2.82         1000       
   Water     24.6            900          1000       
   Soil      75.1            1.8e+003     1000       
   Sediment  0.141           8.1e+003     0          
     Persistence Time: 959 hr




                    

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