ChemSpider 2D Image | 7-Fluoro-3,4-dihydro-2(1H)-quinolinone | C9H8FNO

7-Fluoro-3,4-dihydro-2(1H)-quinolinone

  • Molecular FormulaC9H8FNO
  • Average mass165.164 Da
  • Monoisotopic mass165.058990 Da
  • ChemSpider ID121933

More details:

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

2(1H)-Quinolinone, 7-fluoro-3,4-dihydro- [ACD/Index Name]
4590-52-7 [RN]
7-Fluor-3,4-dihydro-2(1H)-chinolinon [German] [ACD/IUPAC Name]
7-Fluoro-3,4-dihydro-2(1H)-quinoléinone [French] [ACD/IUPAC Name]
7-Fluoro-3,4-dihydro-2(1H)-quinolinone [ACD/IUPAC Name]
7-fluoro-3,4-dihydroquinolin-2(1H)-one
[4590-52-7] [RN]
2(1H)quinolinone,7-fluoro-3,4-dihydro-
2(1H)-quinolinone,7-fluoro-3,4-dihydro-
636-99-7 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 305.8±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 54.6±3.0 kJ/mol
    Flash Point: 138.7±27.9 °C
    Index of Refraction: 1.543
    Molar Refractivity: 41.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.87
    ACD/LogD (pH 5.5): 1.72
    ACD/BCF (pH 5.5): 11.96
    ACD/KOC (pH 5.5): 205.60
    ACD/LogD (pH 7.4): 1.72
    ACD/BCF (pH 7.4): 11.96
    ACD/KOC (pH 7.4): 205.60
    Polar Surface Area: 29 Å2
    Polarizability: 16.6±0.5 10-24cm3
    Surface Tension: 39.4±3.0 dyne/cm
    Molar Volume: 133.0±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) =  1.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  327.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.83E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000444 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):  6055
       log Kow used: 1.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28513 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.54E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.093E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.21  (KowWin est)
  Log Kaw used:  -5.731  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.941
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8791
   Biowin2 (Non-Linear Model)     :   0.9663
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7800  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8149  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4228
   Biowin6 (MITI Non-Linear Model):   0.0083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1924
 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):  0.0592 Pa (0.000444 mm Hg)
  Log Koa (Koawin est  ): 6.941
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.07E-005 
       Octanol/air (Koa) model:  2.14E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00183 
       Mackay model           :  0.00404 
       Octanol/air (Koa) model:  0.000171 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.5170 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.484 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.461500 E-17 cm3/molecule-sec
      Half-Life =     0.784 Days (at 7E11 mol/cm3)
      Half-Life =     18.819 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00293 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  339.3
      Log Koc:  2.531 

 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 = 0.228 (BCF = 1.691)
       log Kow used: 1.21 (estimated)

 Volatilization from Water:
    Henry LC:  4.54E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.658E+004  hours   (690.6 days)
    Half-Life from Model Lake : 1.809E+005  hours   (7539 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.25            2.56         1000       
   Water     39.4            360          1000       
   Soil      60.2            720          1000       
   Sediment  0.0833          3.24e+003    0          
     Persistence Time: 411 hr

    Click to predict properties on the Chemicalize site


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