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ChemSpider 2D Image | 2-(Anilinomethyl)-3-(2-fluorophenyl)-4(3H)-quinazolinone | C21H16FN3O

2-(Anilinomethyl)-3-(2-fluorophenyl)-4(3H)-quinazolinone

  • Molecular FormulaC21H16FN3O
  • Average mass345.370 Da
  • Monoisotopic mass345.127747 Da
  • ChemSpider ID2053380

More details:

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

2-(Anilinomethyl)-3-(2-fluorophenyl)-4(3H)-quinazolinone [ACD/IUPAC Name]
2-(Anilinométhyl)-3-(2-fluorophényl)-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
2-(Anilinomethyl)-3-(2-fluorophenyl)quinazolin-4(3H)-one
2-(Anilinomethyl)-3-(2-fluorphenyl)-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
4(3H)-Quinazolinone, 3-(2-fluorophenyl)-2-[(phenylamino)methyl]- [ACD/Index Name]
2-(anilinomethyl)-3-(2-fluorophenyl)quinazolin-4-one
3-(2-fluorophenyl)-2-[(phenylamino)methyl]-3-hydroquinazolin-4-one
3-(2-fluorophenyl)-2-[(phenylamino)methyl]quinazolin-4(3H)-one
3-(2-FLUOROPHENYL)-2-[(PHENYLAMINO)METHYL]QUINAZOLIN-4-ONE
3-(2-Fluoro-phenyl)-2-phenylaminomethyl-3H-quinazolin-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A4131/0176149 [DBID]
ZINC06659210 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 544.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.3±3.0 kJ/mol
    Flash Point: 282.9±32.9 °C
    Index of Refraction: 1.641
    Molar Refractivity: 99.9±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.17
    ACD/LogD (pH 5.5): 3.21
    ACD/BCF (pH 5.5): 162.74
    ACD/KOC (pH 5.5): 1330.30
    ACD/LogD (pH 7.4): 3.21
    ACD/BCF (pH 7.4): 163.57
    ACD/KOC (pH 7.4): 1337.10
    Polar Surface Area: 45 Å2
    Polarizability: 39.6±0.5 10-24cm3
    Surface Tension: 47.1±7.0 dyne/cm
    Molar Volume: 276.9±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) =  4.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.8E-010  (Modified Grain method)
    Subcooled liquid VP: 1.92E-008 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):  0.5539
       log Kow used: 4.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.083646 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.477E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.77  (KowWin est)
  Log Kaw used:  -11.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.941
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1224
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8618  (months      )
   Biowin4 (Primary Survey Model) :   3.4648  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1728
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0060
 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):  2.56E-006 Pa (1.92E-008 mm Hg)
  Log Koa (Koawin est  ): 15.941
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17 
       Octanol/air (Koa) model:  2.14E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.6519 E-12 cm3/molecule-sec
      Half-Life =     0.182 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.188 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.481E+005
      Log Koc:  5.171 

 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 = 2.976 (BCF = 945.2)
       log Kow used: 4.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.594E+009  hours   (2.748E+008 days)
    Half-Life from Model Lake : 7.194E+010  hours   (2.997E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              69.10  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.48  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       4.56e-005       4.38         1000       
   Water     6.96            1.44e+003    1000       
   Soil      80.3            2.88e+003    1000       
   Sediment  12.8            1.3e+004     0          
     Persistence Time: 3.27e+003 hr

    Click to predict properties on the Chemicalize site


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