ChemSpider 2D Image | 5-fluoro-2-(3-methoxyphenyl)isoindole-1,3-dione | C15H10FNO3

5-fluoro-2-(3-methoxyphenyl)isoindole-1,3-dione

  • Molecular FormulaC15H10FNO3
  • Average mass271.243 Da
  • Monoisotopic mass271.064484 Da
  • ChemSpider ID3013931

More details:

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

1H-Isoindole-1,3(2H)-dione, 5-fluoro-2-(3-methoxyphenyl)- [ACD/Index Name]
5-Fluor-2-(3-methoxyphenyl)-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
5-Fluoro-2-(3-methoxyphenyl)-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
5-Fluoro-2-(3-méthoxyphényl)-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
5-fluoro-2-(3-methoxyphenyl)-2,3-dihydro-1H-isoindole-1,3-dione
5-fluoro-2-(3-methoxyphenyl)isoindole-1,3-dione
321532-15-4 [RN]
5-Fluoro-2-(3-methoxy-phenyl)-isoindole-1,3-dione

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

EU-0055409 [DBID]
ZINC00246836 [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: 450.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.0±3.0 kJ/mol
    Flash Point: 226.5±31.5 °C
    Index of Refraction: 1.623
    Molar Refractivity: 68.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.37
    ACD/LogD (pH 5.5): 2.02
    ACD/BCF (pH 5.5): 20.29
    ACD/KOC (pH 5.5): 300.19
    ACD/LogD (pH 7.4): 2.02
    ACD/BCF (pH 7.4): 20.29
    ACD/KOC (pH 7.4): 300.19
    Polar Surface Area: 47 Å2
    Polarizability: 27.3±0.5 10-24cm3
    Surface Tension: 54.2±3.0 dyne/cm
    Molar Volume: 195.0±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):  465.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.19E-009  (Modified Grain method)
    Subcooled liquid VP: 2.03E-007 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):  199.7
       log Kow used: 2.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1725 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.63E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.701E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.29  (KowWin est)
  Log Kaw used:  -6.829  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.119
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0597
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1347  (months      )
   Biowin4 (Primary Survey Model) :   3.5470  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1757
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2665
 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):  2.71E-005 Pa (2.03E-007 mm Hg)
  Log Koa (Koawin est  ): 9.119
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.111 
       Octanol/air (Koa) model:  0.000323 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.8 
       Mackay model           :  0.899 
       Octanol/air (Koa) model:  0.0252 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.7048 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.925 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.849 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  82.21
      Log Koc:  1.915 

 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 = 1.062 (BCF = 11.54)
       log Kow used: 2.29 (estimated)

 Volatilization from Water:
    Henry LC:  3.63E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.656E+005  hours   (1.107E+004 days)
    Half-Life from Model Lake : 2.898E+006  hours   (1.208E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.62  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       0.0446          1.85         1000       
   Water     21.6            1.44e+003    1000       
   Soil      78.2            2.88e+003    1000       
   Sediment  0.128           1.3e+004     0          
     Persistence Time: 1.47e+003 hr

    Click to predict properties on the Chemicalize site


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