ChemSpider 2D Image | 2-(Chloromethyl)-3-(4-fluorophenyl)-4(3H)-quinazolinone | C15H10ClFN2O

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

  • Molecular FormulaC15H10ClFN2O
  • Average mass288.704 Da
  • Monoisotopic mass288.046570 Da
  • ChemSpider ID5475267

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

2-(Chlormethyl)-3-(4-fluorphenyl)-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
2-(Chloromethyl)-3-(4-fluorophenyl)-4(3H)-quinazolinone [ACD/IUPAC Name]
2-(Chlorométhyl)-3-(4-fluorophényl)-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
2-(chloromethyl)-3-(4-fluorophenyl)quinazolin-4(3H)-one
4(3H)-Quinazolinone, 2-(chloromethyl)-3-(4-fluorophenyl)- [ACD/Index Name]
MFCD07687258 [MDL number]
2-(chloromethyl)-3-(4-fluorophenyl)-3,4-dihydroquinazolin-4-one
2-(chloromethyl)-3-(4-fluorophenyl)-3-hydroquinazolin-4-one
2-(chloromethyl)-3-(4-fluorophenyl)quinazolin-4-one
4(3H)-quinazolinone, 2-(chloromethyl)-3-(4-fluorophenyl)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04219052 [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: 440.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.8±3.0 kJ/mol
    Flash Point: 220.3±31.5 °C
    Index of Refraction: 1.634
    Molar Refractivity: 76.4±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.32
    ACD/LogD (pH 5.5): 2.54
    ACD/BCF (pH 5.5): 50.42
    ACD/KOC (pH 5.5): 575.85
    ACD/LogD (pH 7.4): 2.54
    ACD/BCF (pH 7.4): 50.42
    ACD/KOC (pH 7.4): 575.86
    Polar Surface Area: 33 Å2
    Polarizability: 30.3±0.5 10-24cm3
    Surface Tension: 46.5±7.0 dyne/cm
    Molar Volume: 213.6±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) =  4.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.41E-008  (Modified Grain method)
    Subcooled liquid VP: 1.42E-006 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):  3.44
       log Kow used: 4.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.9797 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.766E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.24  (KowWin est)
  Log Kaw used:  -7.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.616
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1011
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9268  (months      )
   Biowin4 (Primary Survey Model) :   3.5495  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1135
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4839
 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):  0.000189 Pa (1.42E-006 mm Hg)
  Log Koa (Koawin est  ): 11.616
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0158 
       Octanol/air (Koa) model:  0.101 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.364 
       Mackay model           :  0.559 
       Octanol/air (Koa) model:  0.89 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.7465 E-12 cm3/molecule-sec
      Half-Life =     1.861 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.336 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.462 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4801
      Log Koc:  3.681 

 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 = 2.562 (BCF = 364.9)
       log Kow used: 4.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.658E+005  hours   (4.024E+004 days)
    Half-Life from Model Lake : 1.054E+007  hours   (4.39E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              42.05  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.63  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       0.00811         44.7         1000       
   Water     8.21            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  4.39            1.3e+004     0          
     Persistence Time: 2.97e+003 hr

    Click to predict properties on the Chemicalize site


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