ChemSpider 2D Image | 4-Fluoro-N-[2-fluoro-5-(2-methyl-4-oxo-3(4H)-quinazolinyl)phenyl]benzamide | C22H15F2N3O2

4-Fluoro-N-[2-fluoro-5-(2-methyl-4-oxo-3(4H)-quinazolinyl)phenyl]benzamide

  • Molecular FormulaC22H15F2N3O2
  • Average mass391.370 Da
  • Monoisotopic mass391.113220 Da
  • ChemSpider ID5909613

More details:

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

4-Fluor-N-[2-fluor-5-(2-methyl-4-oxo-3(4H)-chinazolinyl)phenyl]benzamid [German] [ACD/IUPAC Name]
4-Fluoro-N-[2-fluoro-5-(2-methyl-4-oxo-3(4H)-quinazolinyl)phenyl]benzamide [ACD/IUPAC Name]
4-Fluoro-N-[2-fluoro-5-(2-méthyl-4-oxo-3(4H)-quinazolinyl)phényl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-fluoro-N-[2-fluoro-5-(2-methyl-4-oxo-3(4H)-quinazolinyl)phenyl]- [ACD/Index Name]
4-fluoro-N-(2-fluoro-5-(2-methyl-4-oxoquinazolin-3(4H)-yl)phenyl)benzamide
4-fluoro-N-[2-fluoro-5-(2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)phenyl]benzamide
899980-25-7 [RN]

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

ZINC05259071 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.638
Molar Refractivity: 105.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.63
ACD/LogD (pH 5.5): 2.76
ACD/BCF (pH 5.5): 73.56
ACD/KOC (pH 5.5): 754.40
ACD/LogD (pH 7.4): 2.76
ACD/BCF (pH 7.4): 73.65
ACD/KOC (pH 7.4): 755.32
Polar Surface Area: 62 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 46.3±7.0 dyne/cm
Molar Volume: 292.2±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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  589.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.34E-013  (Modified Grain method)
    Subcooled liquid VP: 1.38E-010 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):  0.6991
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.013569 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.197E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -10.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.632
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6385
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4120  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.7209  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0734
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4290
 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):  1.84E-008 Pa (1.38E-010 mm Hg)
  Log Koa (Koawin est  ): 14.632
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  163 
       Octanol/air (Koa) model:  105 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.2009 E-12 cm3/molecule-sec
      Half-Life =     0.354 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.250 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.394E+004
      Log Koc:  4.732 

 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 = 2.631 (BCF = 428)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.494E+008  hours   (3.956E+007 days)
    Half-Life from Model Lake : 1.036E+010  hours   (4.315E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              46.89  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.44  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       0.0152          8.5          1000       
   Water     4.19            4.32e+003    1000       
   Soil      91.6            8.64e+003    1000       
   Sediment  4.21            3.89e+004    0          
     Persistence Time: 7.26e+003 hr

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