ChemSpider 2D Image | 3-(2-Fluorobenzyl)-7-nitro-4(3H)-quinazolinone | C15H10FN3O3

3-(2-Fluorobenzyl)-7-nitro-4(3H)-quinazolinone

  • Molecular FormulaC15H10FN3O3
  • Average mass299.257 Da
  • Monoisotopic mass299.070618 Da
  • ChemSpider ID4459971

More details:

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

3-(2-Fluorbenzyl)-7-nitro-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
3-(2-Fluorobenzyl)-7-nitro-4(3H)-quinazolinone [ACD/IUPAC Name]
3-(2-Fluorobenzyl)-7-nitro-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
3-(2-fluorobenzyl)-7-nitroquinazolin-4(3H)-one
4(3H)-Quinazolinone, 3-[(2-fluorophenyl)methyl]-7-nitro- [ACD/Index Name]
728886-80-4 [RN]
3-[(2-fluorophenyl)methyl]-7-nitro-3,4-dihydroquinazolin-4-one
3-[(2-fluorophenyl)methyl]-7-nitro-3-hydroquinazolin-4-one
3-[(2-fluorophenyl)methyl]-7-nitroquinazolin-4-one
MFCD06017893 [MDL number]

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

A3893/0165563 [DBID]
ZINC04742944 [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: 496.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.4±3.0 kJ/mol
    Flash Point: 253.8±31.5 °C
    Index of Refraction: 1.660
    Molar Refractivity: 77.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.25
    ACD/LogD (pH 5.5): 2.46
    ACD/BCF (pH 5.5): 43.66
    ACD/KOC (pH 5.5): 519.47
    ACD/LogD (pH 7.4): 2.46
    ACD/BCF (pH 7.4): 43.66
    ACD/KOC (pH 7.4): 519.47
    Polar Surface Area: 78 Å2
    Polarizability: 30.7±0.5 10-24cm3
    Surface Tension: 56.4±7.0 dyne/cm
    Molar Volume: 209.6±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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.76E-009  (Modified Grain method)
    Subcooled liquid VP: 3.3E-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):  33.46
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  101.12 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.98E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.778E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -10.914  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.464
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2998
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9071  (months      )
   Biowin4 (Primary Survey Model) :   3.5265  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2075
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5818
 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):  4.4E-005 Pa (3.3E-007 mm Hg)
  Log Koa (Koawin est  ): 13.464
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0682 
       Octanol/air (Koa) model:  7.14 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.711 
       Mackay model           :  0.845 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.8717 E-12 cm3/molecule-sec
      Half-Life =     0.358 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.297 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.778 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.437E+004
      Log Koc:  4.157 

 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 = 1.265 (BCF = 18.39)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  2.98E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.399E+009  hours   (1.416E+008 days)
    Half-Life from Model Lake : 3.708E+010  hours   (1.545E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  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       7.51e-006       8.59         1000       
   Water     14.1            1.44e+003    1000       
   Soil      85.8            2.88e+003    1000       
   Sediment  0.133           1.3e+004     0          
     Persistence Time: 2.41e+003 hr

    Click to predict properties on the Chemicalize site


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