ChemSpider 2D Image | Fluoreno[9,1-bc]furan-2(9bH)-one | C14H8O2

Fluoreno[9,1-bc]furan-2(9bH)-one

  • Molecular FormulaC14H8O2
  • Average mass208.212 Da
  • Monoisotopic mass208.052429 Da
  • ChemSpider ID249922

More details:

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

Fluoreno[9,1-bc]furan-2(9bH)-on [German] [ACD/IUPAC Name]
Fluoreno[9,1-bc]furan-2(9bH)-one [ACD/Index Name] [ACD/IUPAC Name]
Fluoréno[9,1-bc]furan-2(9bH)-one [French] [ACD/IUPAC Name]

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

NSC138750 [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: 415.5±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.9±3.0 kJ/mol
Flash Point: 175.4±25.9 °C
Index of Refraction: 1.707
Molar Refractivity: 58.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.68
ACD/LogD (pH 5.5): 3.18
ACD/BCF (pH 5.5): 153.21
ACD/KOC (pH 5.5): 1275.96
ACD/LogD (pH 7.4): 3.18
ACD/BCF (pH 7.4): 153.21
ACD/KOC (pH 7.4): 1275.96
Polar Surface Area: 26 Å2
Polarizability: 23.1±0.5 10-24cm3
Surface Tension: 59.9±3.0 dyne/cm
Molar Volume: 149.8±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) =  2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.28E-006  (Modified Grain method)
    Subcooled liquid VP: 2.4E-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):  59.59
       log Kow used: 2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.8863 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.58E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.048E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (KowWin est)
  Log Kaw used:  -4.835  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.845
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8226
   Biowin2 (Non-Linear Model)     :   0.9842
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8792  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7763  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4842
   Biowin6 (MITI Non-Linear Model):   0.5161
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3730
 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):  0.0032 Pa (2.4E-005 mm Hg)
  Log Koa (Koawin est  ): 6.845
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000937 
       Octanol/air (Koa) model:  1.72E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0328 
       Mackay model           :  0.0698 
       Octanol/air (Koa) model:  0.000137 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.3602 E-12 cm3/molecule-sec
      Half-Life =     1.279 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.353 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0513 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3119
      Log Koc:  3.494 

 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 = 0.845 (BCF = 6.999)
       log Kow used: 2.01 (estimated)

 Volatilization from Water:
    Henry LC:  3.58E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2361  hours   (98.39 days)
    Half-Life from Model Lake : 2.588E+004  hours   (1078 days)

 Removal In Wastewater Treatment:
    Total removal:               2.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.16  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       1.74            30.7         1000       
   Water     28.9            360          1000       
   Soil      69.2            720          1000       
   Sediment  0.103           3.24e+003    0          
     Persistence Time: 481 hr

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