ChemSpider 2D Image | 3-(2-Fluorophenyl)-2-(4-morpholinylmethyl)-4(3H)-quinazolinone | C19H18FN3O2

3-(2-Fluorophenyl)-2-(4-morpholinylmethyl)-4(3H)-quinazolinone

  • Molecular FormulaC19H18FN3O2
  • Average mass339.363 Da
  • Monoisotopic mass339.138306 Da
  • ChemSpider ID847522

More details:

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

3-(2-Fluorophenyl)-2-(4-morpholinylmethyl)-4(3H)-quinazolinone [ACD/IUPAC Name]
3-(2-Fluorophényl)-2-(4-morpholinylméthyl)-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
3-(2-Fluoro-phenyl)-2-morpholin-4-ylmethyl-3H-quinazolin-4-one
3-(2-Fluorphenyl)-2-(4-morpholinylmethyl)-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
4(3H)-Quinazolinone, 3-(2-fluorophenyl)-2-(4-morpholinylmethyl)- [ACD/Index Name]
3-(2-fluorophenyl)-2-(morpholin-4-ylmethyl)-3-hydroquinazolin-4-one
3-(2-fluorophenyl)-2-(morpholin-4-ylmethyl)quinazolin-4-one
3-(2-Fluorophenyl)-2-(morpholinomethyl)quinazolin-4(3H)-one
676630-60-7 [RN]
AC1LJPE5
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 09175666 [DBID]
MLS000064184 [DBID]
SMR000076135 [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: 488.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.4±3.0 kJ/mol
    Flash Point: 249.2±31.5 °C
    Index of Refraction: 1.642
    Molar Refractivity: 93.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.02
    ACD/LogD (pH 5.5): 1.71
    ACD/BCF (pH 5.5): 9.94
    ACD/KOC (pH 5.5): 148.02
    ACD/LogD (pH 7.4): 2.00
    ACD/BCF (pH 7.4): 19.56
    ACD/KOC (pH 7.4): 291.35
    Polar Surface Area: 45 Å2
    Polarizability: 36.9±0.5 10-24cm3
    Surface Tension: 49.3±7.0 dyne/cm
    Molar Volume: 257.3±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.91E-010  (Modified Grain method)
    Subcooled liquid VP: 7.14E-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):  29.06
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1121.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.90E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.369E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -12.393  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.193
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5665
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7246  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2793  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0428
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2814
 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):  9.52E-006 Pa (7.14E-008 mm Hg)
  Log Koa (Koawin est  ): 15.193
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.315 
       Octanol/air (Koa) model:  383 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.919 
       Mackay model           :  0.962 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 156.8130 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.819 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.941 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2466
      Log Koc:  3.392 

 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 = 1.457 (BCF = 28.67)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  9.9E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.089E+011  hours   (4.539E+009 days)
    Half-Life from Model Lake : 1.189E+012  hours   (4.952E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.31  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  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       4.12e-007       1.64         1000       
   Water     8.44            4.32e+003    1000       
   Soil      91.4            8.64e+003    1000       
   Sediment  0.146           3.89e+004    0          
     Persistence Time: 5.84e+003 hr

    Click to predict properties on the Chemicalize site


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