ChemSpider 2D Image | 6-Fluoro-2(1H)-quinoxalinone | C8H5FN2O

6-Fluoro-2(1H)-quinoxalinone

  • Molecular FormulaC8H5FN2O
  • Average mass164.137 Da
  • Monoisotopic mass164.038589 Da
  • ChemSpider ID10316782

More details:

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

2(1H)-Quinoxalinone, 6-fluoro- [ACD/Index Name]
55687-23-5 [RN]
6-Fluor-2(1H)-chinoxalinon [German] [ACD/IUPAC Name]
6-Fluoro-2(1H)-quinoxalinone [ACD/IUPAC Name]
6-Fluoro-2(1H)-quinoxalinone [French] [ACD/IUPAC Name]
6-Fluoroquinoxalin-2(1H)-one
[55687-23-5] [RN]
1-fluoro-1-(4-methylsulfonylphenyl)hydrazine
6-fluoro-1,2-dihydroquinoxalin-2-one
6-fluoro-1H-quinoxalin-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.642
    Molar Refractivity: 41.1±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.85
    ACD/LogD (pH 5.5): 0.96
    ACD/BCF (pH 5.5): 3.15
    ACD/KOC (pH 5.5): 79.10
    ACD/LogD (pH 7.4): 0.85
    ACD/BCF (pH 7.4): 2.44
    ACD/KOC (pH 7.4): 61.12
    Polar Surface Area: 41 Å2
    Polarizability: 16.3±0.5 10-24cm3
    Surface Tension: 47.6±7.0 dyne/cm
    Molar Volume: 113.8±7.0 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) =  0.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.63E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000254 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):  2177
       log Kow used: 0.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9174.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.609E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.20  (KowWin est)
  Log Kaw used:  -6.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.555
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0696
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3753  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8298  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4049
   Biowin6 (MITI Non-Linear Model):   0.0062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0214
 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):  0.0339 Pa (0.000254 mm Hg)
  Log Koa (Koawin est  ): 6.555
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.86E-005 
       Octanol/air (Koa) model:  8.81E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00319 
       Mackay model           :  0.00704 
       Octanol/air (Koa) model:  7.05E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.0525 E-12 cm3/molecule-sec
      Half-Life =     1.767 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.206 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00511 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  124.4
      Log Koc:  2.095 

 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: 0.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.946E+004  hours   (2894 days)
    Half-Life from Model Lake : 7.578E+005  hours   (3.158E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.144           42.4         1000       
   Water     45.9            900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  0.0895          8.1e+003     0          
     Persistence Time: 945 hr

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