ChemSpider 2D Image | Fluindione | C15H9FO2

Fluindione

  • Molecular FormulaC15H9FO2
  • Average mass240.229 Da
  • Monoisotopic mass240.058655 Da
  • ChemSpider ID62167

More details:

Featured data source
The Merck Index Online

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

1H-Indene-1,3(2H)-dione, 2-(4-fluorophenyl)- [ACD/Index Name]
2-(4-Fluorophenyl)-1H-indene-1,3(2H)-dione [ACD/IUPAC Name]
2-(4-Fluorophényl)-1H-indène-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-(4-fluorophenyl)indane-1,3-dione
2-(4-Fluorphenyl)-1H-inden-1,3(2H)-dion [German] [ACD/IUPAC Name]
213-484-5 [EINECS]
957-56-2 [RN]
EQ35YMS20Q
Fluindiona [Spanish] [INN]
Fluindione [INN] [Wiki]
More...

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

4519 [DBID]
BRN 2052411 [DBID]
LM 123 [DBID]
Maybridge3_005550 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 406.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.8±3.0 kJ/mol
    Flash Point: 154.5±22.9 °C
    Index of Refraction: 1.619
    Molar Refractivity: 63.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.35
    ACD/LogD (pH 5.5): 3.05
    ACD/BCF (pH 5.5): 122.83
    ACD/KOC (pH 5.5): 1085.57
    ACD/LogD (pH 7.4): 2.77
    ACD/BCF (pH 7.4): 63.42
    ACD/KOC (pH 7.4): 560.46
    Polar Surface Area: 34 Å2
    Polarizability: 25.0±0.5 10-24cm3
    Surface Tension: 51.5±3.0 dyne/cm
    Molar Volume: 179.9±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) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.97E-006  (Modified Grain method)
    MP  (exp database):  120 deg C
    Subcooled liquid VP: 4.35E-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):  71.21
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  250.16 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.59E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.206E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (KowWin est)
  Log Kaw used:  -7.641  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.661
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1085
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1415  (months      )
   Biowin4 (Primary Survey Model) :   3.4016  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3063
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7925
 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):  0.0058 Pa (4.35E-005 mm Hg)
  Log Koa (Koawin est  ): 10.661
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000517 
       Octanol/air (Koa) model:  0.0112 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0183 
       Mackay model           :  0.0397 
       Octanol/air (Koa) model:  0.474 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.3867 E-12 cm3/molecule-sec
      Half-Life =     2.438 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.259 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.029 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  554.8
      Log Koc:  2.744 

 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 = 0.782 (BCF = 6.051)
       log Kow used: 3.02 (estimated)

 Volatilization from Water:
    Henry LC:  5.59E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.623E+006  hours   (6.764E+004 days)
    Half-Life from Model Lake : 1.771E+007  hours   (7.379E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               5.86  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.74  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       0.00287         58.5         1000       
   Water     10.6            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  0.279           1.3e+004     0          
     Persistence Time: 2.68e+003 hr

    Click to predict properties on the Chemicalize site


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