ChemSpider 2D Image | 2-(Fluoromethyl)-6-nitro-3-(o-tolyl)quinazolin-4(3H)-one | C16H12FN3O3

2-(Fluoromethyl)-6-nitro-3-(o-tolyl)quinazolin-4(3H)-one

  • Molecular FormulaC16H12FN3O3
  • Average mass313.283 Da
  • Monoisotopic mass313.086273 Da
  • ChemSpider ID57408

More details:

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

2-(Fluormethyl)-3-(2-methylphenyl)-6-nitro-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
2-(Fluoromethyl)-3-(2-methylphenyl)-6-nitro-4(3H)-quinazolinone [ACD/IUPAC Name]
2-(Fluorométhyl)-3-(2-méthylphényl)-6-nitro-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
2-(Fluoromethyl)-6-nitro-3-(o-tolyl)quinazolin-4(3H)-one
4(3H)-Quinazolinone, 2-(fluoromethyl)-3-(2-methylphenyl)-6-nitro- [ACD/Index Name]
56287-73-1 [RN]
T66 BVN ENJ CR B1& D1F INW [WLN]
(2-(fluoromethyl)-6-nitro-3-o-tolylquinazolin-4(3H)-one)
2-(fluoromethyl)-3-(2-methylphenyl)-6-nitro-3,4-dihydroquinazolin-4-one
2-(fluoromethyl)-3-(2-methylphenyl)-6-nitro-3h-quinazolin-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0840052 [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: 488.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.5±3.0 kJ/mol
    Flash Point: 249.4±31.5 °C
    Index of Refraction: 1.648
    Molar Refractivity: 81.8±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.29
    ACD/LogD (pH 5.5): 2.30
    ACD/BCF (pH 5.5): 33.09
    ACD/KOC (pH 5.5): 425.97
    ACD/LogD (pH 7.4): 2.30
    ACD/BCF (pH 7.4): 33.09
    ACD/KOC (pH 7.4): 425.97
    Polar Surface Area: 78 Å2
    Polarizability: 32.4±0.5 10-24cm3
    Surface Tension: 52.6±7.0 dyne/cm
    Molar Volume: 224.8±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) =  4.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1E-009  (Modified Grain method)
    Subcooled liquid VP: 1.44E-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):  1.349
       log Kow used: 4.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2068 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.417E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.09  (KowWin est)
  Log Kaw used:  -9.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.144
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5582
   Biowin2 (Non-Linear Model)     :   0.3362
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2082  (months      )
   Biowin4 (Primary Survey Model) :   3.4243  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1151
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9596
 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):  1.92E-005 Pa (1.44E-007 mm Hg)
  Log Koa (Koawin est  ): 13.144
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.156 
       Octanol/air (Koa) model:  3.42 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.849 
       Mackay model           :  0.926 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.6047 E-12 cm3/molecule-sec
      Half-Life =     0.685 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.225 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.888 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5652
      Log Koc:  3.752 

 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 = 2.448 (BCF = 280.3)
       log Kow used: 4.09 (estimated)

 Volatilization from Water:
    Henry LC:  2.16E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.798E+007  hours   (1.999E+006 days)
    Half-Life from Model Lake : 5.234E+008  hours   (2.181E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              34.34  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.98  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       0.000906        16.4         1000       
   Water     8.38            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  3.13            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

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