ChemSpider 2D Image | 7-Fluoro-8-nitro-4-quinazolinol | C8H4FN3O3

7-Fluoro-8-nitro-4-quinazolinol

  • Molecular FormulaC8H4FN3O3
  • Average mass209.134 Da
  • Monoisotopic mass209.023666 Da
  • ChemSpider ID8997586

More details:

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

1027929-81-2 [RN]
4-Quinazolinol, 7-fluoro-8-nitro- [ACD/Index Name]
7-Fluor-8-nitro-4-chinazolinol [German] [ACD/IUPAC Name]
7-Fluoro-8-nitro-4-quinazolinol [ACD/IUPAC Name]
7-Fluoro-8-nitro-4-quinazolinol [French] [ACD/IUPAC Name]
7-Fluoro-8-nitroquinazolin-4(3H)-one
7-FLUORO-8-NITRO-3H-QUINAZOLIN-4-ONE
7-Fluoro-8-nitroquinazolin-4-ol
DS-19699
MFCD20486567

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.7±0.1 g/cm3
    Boiling Point: 430.9±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.3±3.0 kJ/mol
    Flash Point: 214.4±27.3 °C
    Index of Refraction: 1.711
    Molar Refractivity: 48.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -0.23
    ACD/LogD (pH 5.5): -2.03
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.03
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 92 Å2
    Polarizability: 19.3±0.5 10-24cm3
    Surface Tension: 84.2±3.0 dyne/cm
    Molar Volume: 124.5±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) =  -0.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98E-008  (Modified Grain method)
    Subcooled liquid VP: 9.08E-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):  1.09e+005
       log Kow used: -0.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4277e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.999E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.98  (KowWin est)
  Log Kaw used:  -10.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.352
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6480
   Biowin2 (Non-Linear Model)     :   0.5097
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7370  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5460  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1322
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7285
 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):  0.000121 Pa (9.08E-007 mm Hg)
  Log Koa (Koawin est  ): 9.352
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0248 
       Octanol/air (Koa) model:  0.000552 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.472 
       Mackay model           :  0.665 
       Octanol/air (Koa) model:  0.0423 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.7515 E-12 cm3/molecule-sec
      Half-Life =     0.250 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.002 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.207400 E-17 cm3/molecule-sec
      Half-Life =     5.526 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.569 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2025
      Log Koc:  3.306 

 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: -0.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.427E+008  hours   (3.095E+007 days)
    Half-Life from Model Lake : 8.102E+009  hours   (3.376E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       3.53e-005       5.74         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

    Click to predict properties on the Chemicalize site


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