ChemSpider 2D Image | 6-Fluoro-1,2-benzoxazol-3(2H)-one | C7H4FNO2

6-Fluoro-1,2-benzoxazol-3(2H)-one

  • Molecular FormulaC7H4FNO2
  • Average mass153.111 Da
  • Monoisotopic mass153.022614 Da
  • ChemSpider ID9530518

More details:






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

1,2-Benzisoxazol-3(2H)-one, 6-fluoro- [ACD/Index Name]
6-Fluor-1,2-benzoxazol-3(2H)-on [German] [ACD/IUPAC Name]
6-Fluoro-1,2-benzisoxazol-3(2H)-one
6-Fluoro-1,2-benzoxazol-3(2H)-one [ACD/IUPAC Name]
6-Fluoro-1,2-benzoxazol-3(2H)-one [French] [ACD/IUPAC Name]
6-Fluorobenzo[d]isoxazol-3(2H)-one
99822-24-9 [RN]
[99822-24-9] [RN]
1,2-Benzisoxazol-3 -one,6-fluoro-
6-fluoro-1,2-benzoxazol-3-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 303.4±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.5±3.0 kJ/mol
    Flash Point: 137.3±22.3 °C
    Index of Refraction: 1.630
    Molar Refractivity: 36.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.94
    ACD/LogD (pH 5.5): 1.30
    ACD/BCF (pH 5.5): 5.55
    ACD/KOC (pH 5.5): 114.88
    ACD/LogD (pH 7.4): 1.29
    ACD/BCF (pH 7.4): 5.51
    ACD/KOC (pH 7.4): 114.21
    Polar Surface Area: 46 Å2
    Polarizability: 14.4±0.5 10-24cm3
    Surface Tension: 57.4±3.0 dyne/cm
    Molar Volume: 102.2±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) =  0.46
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  316.78  (Adapted Stein & Brown method)
        Melting Pt (deg C):  111.49  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.000112  (Modified Grain method)
        Subcooled liquid VP: 0.000797 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):  2.985e+004
           log Kow used: 0.46 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  91301 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.52E-008  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.559E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.46  (KowWin est)
      Log Kaw used:  -6.207  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  6.667
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6747
       Biowin2 (Non-Linear Model)     :   0.6973
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8608  (weeks       )
       Biowin4 (Primary Survey Model) :   3.6268  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2926
       Biowin6 (MITI Non-Linear Model):   0.0030
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.6155
     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):  0.106 Pa (0.000797 mm Hg)
      Log Koa (Koawin est  ): 6.667
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.82E-005 
           Octanol/air (Koa) model:  1.14E-006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00102 
           Mackay model           :  0.00225 
           Octanol/air (Koa) model:  9.12E-005 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  62.1440 E-12 cm3/molecule-sec
          Half-Life =     0.172 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.065 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     0.499000 E-17 cm3/molecule-sec
          Half-Life =     2.297 Days (at 7E11 mol/cm3)
          Half-Life =     55.118 Hrs
       Fraction sorbed to airborne particulates (phi): 0.00164 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  249.9
          Log Koc:  2.398 
    
     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 = 0.500 (BCF = 3.162)
           log Kow used: 0.46 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.52E-008 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.766E+004  hours   (1986 days)
        Half-Life from Model Lake : 5.201E+005  hours   (2.167E+004 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.86  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.77  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       0.209           3.84         1000       
       Water     41.1            360          1000       
       Soil      58.6            720          1000       
       Sediment  0.0772          3.24e+003    0          
         Persistence Time: 462 hr
    
    
    
    
                        

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