ChemSpider 2D Image | N-(1,3-Dioxo-2,3-dihydro-1H-isoindol-4-yl)-3-fluorobenzamide | C15H9FN2O3

N-(1,3-Dioxo-2,3-dihydro-1H-isoindol-4-yl)-3-fluorobenzamide

  • Molecular FormulaC15H9FN2O3
  • Average mass284.242 Da
  • Monoisotopic mass284.059723 Da
  • ChemSpider ID4278987

More details:

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

Benzamide, N-(2,3-dihydro-1,3-dioxo-1H-isoindol-4-yl)-3-fluoro- [ACD/Index Name]
N-(1,3-Dioxo-2,3-dihydro-1H-isoindol-4-yl)-3-fluorbenzamid [German] [ACD/IUPAC Name]
N-(1,3-Dioxo-2,3-dihydro-1H-isoindol-4-yl)-3-fluorobenzamide [ACD/IUPAC Name]
N-(1,3-Dioxo-2,3-dihydro-1H-isoindol-4-yl)-3-fluorobenzamide [French] [ACD/IUPAC Name]
70178-00-6 [RN]
N-(1,3-dioxoisoindol-4-yl)-3-fluorobenzamide
N-(1,3-dioxoisoindolin-4-yl)-3-fluorobenzamide

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

ZINC04075645 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.679
    Molar Refractivity: 72.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.80
    ACD/LogD (pH 5.5): 1.45
    ACD/BCF (pH 5.5): 7.41
    ACD/KOC (pH 5.5): 145.99
    ACD/LogD (pH 7.4): 1.44
    ACD/BCF (pH 7.4): 7.34
    ACD/KOC (pH 7.4): 144.47
    Polar Surface Area: 75 Å2
    Polarizability: 28.5±0.5 10-24cm3
    Surface Tension: 66.3±3.0 dyne/cm
    Molar Volume: 190.6±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) =  1.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  613.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.35E-014  (Modified Grain method)
    Subcooled liquid VP: 3.21E-011 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):  600.3
       log Kow used: 1.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  66.323 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.71E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.579E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.64  (KowWin est)
  Log Kaw used:  -12.955  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.595
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0124
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1099  (months      )
   Biowin4 (Primary Survey Model) :   3.6565  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0680
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3998
 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):  4.28E-009 Pa (3.21E-011 mm Hg)
  Log Koa (Koawin est  ): 14.595
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  701 
       Octanol/air (Koa) model:  96.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.3004 E-12 cm3/molecule-sec
      Half-Life =     0.947 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.358 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  623.4
      Log Koc:  2.795 

 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 = 0.564 (BCF = 3.665)
       log Kow used: 1.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.71E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.642E+011  hours   (1.518E+010 days)
    Half-Life from Model Lake : 3.974E+012  hours   (1.656E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       0.00118         22.7         1000       
   Water     31.5            1.44e+003    1000       
   Soil      68.5            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.58e+003 hr

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