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Search term: NNKSECDWBIVLNL (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 3-(4-Fluorophenyl)-2,5-furandione | C10H5FO3

3-(4-Fluorophenyl)-2,5-furandione

  • Molecular FormulaC10H5FO3
  • Average mass192.143 Da
  • Monoisotopic mass192.022278 Da
  • ChemSpider ID502286

More details:

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

2,5-Furandione, 3-(4-fluorophenyl)- [ACD/Index Name]
3-(4-fluorophenyl)-2,5-dihydrofuran-2,5-dione
3-(4-Fluorophenyl)-2,5-furandione [ACD/IUPAC Name]
3-(4-Fluorophényl)-2,5-furanedione [French] [ACD/IUPAC Name]
3-(4-Fluorophenyl)furan-2,5-dione
3-(4-Fluorphenyl)-2,5-furandion [German] [ACD/IUPAC Name]
58755-90-1 [RN]
3-(4-Fluoro-phenyl)-furan-2,5-dione
AC1LB7L7
AGN-PC-0JT6W5
More...

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

MFCD12027109 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 334.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.8±3.0 kJ/mol
Flash Point: 151.0±22.8 °C
Index of Refraction: 1.584
Molar Refractivity: 44.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.85
ACD/LogD (pH 5.5): 1.32
ACD/BCF (pH 5.5): 5.89
ACD/KOC (pH 5.5): 123.86
ACD/LogD (pH 7.4): 1.32
ACD/BCF (pH 7.4): 5.89
ACD/KOC (pH 7.4): 123.86
Polar Surface Area: 43 Å2
Polarizability: 17.6±0.5 10-24cm3
Surface Tension: 52.4±3.0 dyne/cm
Molar Volume: 132.4±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) =  3.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  285.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00264  (Modified Grain method)
    Subcooled liquid VP: 0.00412 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):  41.77
       log Kow used: 3.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4727.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.598E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.58  (KowWin est)
  Log Kaw used:  -5.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.657
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1539
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3676  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5840  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1969
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3808
 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):  0.549 Pa (0.00412 mm Hg)
  Log Koa (Koawin est  ): 8.657
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.46E-006 
       Octanol/air (Koa) model:  0.000111 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000197 
       Mackay model           :  0.000437 
       Octanol/air (Koa) model:  0.00884 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.9415 E-12 cm3/molecule-sec
      Half-Life =     0.826 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.918 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000317 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  58.51
      Log Koc:  1.767 

 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 = 2.059 (BCF = 114.5)
       log Kow used: 3.58 (estimated)

 Volatilization from Water:
    Henry LC:  2.05E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3960  hours   (165 days)
    Half-Life from Model Lake : 4.332E+004  hours   (1805 days)

 Removal In Wastewater Treatment:
    Total removal:              14.99  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.78  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.262           7.89         1000       
   Water     16.8            900          1000       
   Soil      81.5            1.8e+003     1000       
   Sediment  1.47            8.1e+003     0          
     Persistence Time: 1.15e+003 hr

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