ChemSpider 2D Image | 3-(4-Fluorophenyl)-2-{[(2-furylmethyl)(methyl)amino]methyl}-4(3H)-quinazolinone | C21H18FN3O2

3-(4-Fluorophenyl)-2-{[(2-furylmethyl)(methyl)amino]methyl}-4(3H)-quinazolinone

  • Molecular FormulaC21H18FN3O2
  • Average mass363.385 Da
  • Monoisotopic mass363.138306 Da
  • ChemSpider ID858741

More details:

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

3-(4-Fluorophenyl)-2-{[(2-furylmethyl)(methyl)amino]methyl}-4(3H)-quinazolinone [ACD/IUPAC Name]
3-(4-Fluorophényl)-2-{[(2-furylméthyl)(méthyl)amino]méthyl}-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
3-(4-Fluorophenyl)-2-{[(2-furylmethyl)(methyl)amino]methyl}quinazolin-4(3H)-one
3-(4-Fluorphenyl)-2-{[(2-furylmethyl)(methyl)amino]methyl}-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
4(3H)-Quinazolinone, 3-(4-fluorophenyl)-2-[[(2-furanylmethyl)methylamino]methyl]- [ACD/Index Name]
3-(4-fluorophenyl)-2-({[(furan-2-yl)methyl](methyl)amino}methyl)-3,4-dihydroquinazolin-4-one
3-(4-Fluoro-phenyl)-2-[(furan-2-ylmethyl-methyl-amino)-methyl]-3H-quinazolin-4-one
3-(4-fluorophenyl)-2-[[furan-2-ylmethyl(methyl)amino]methyl]quinazolin-4-one
3-(4-fluorophenyl)-2-{[(furan-2-ylmethyl)(methyl)amino]methyl}quinazolin-4(3H)-one
3-(4-fluorophenyl)-2-{[(furan-2-ylmethyl)(methyl)amino]methyl}quinazolin-4-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 501.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.0±3.0 kJ/mol
    Flash Point: 257.1±32.9 °C
    Index of Refraction: 1.625
    Molar Refractivity: 102.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.32
    ACD/LogD (pH 5.5): 1.45
    ACD/BCF (pH 5.5): 3.58
    ACD/KOC (pH 5.5): 36.55
    ACD/LogD (pH 7.4): 2.67
    ACD/BCF (pH 7.4): 59.69
    ACD/KOC (pH 7.4): 609.23
    Polar Surface Area: 49 Å2
    Polarizability: 40.4±0.5 10-24cm3
    Surface Tension: 46.0±7.0 dyne/cm
    Molar Volume: 288.6±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) =  4.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.03E-010  (Modified Grain method)
    Subcooled liquid VP: 2.95E-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):  1.168
       log Kow used: 4.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.276 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.240E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.27  (KowWin est)
  Log Kaw used:  -11.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.594
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2306
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6802  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2543  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2253
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9173
 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):  3.93E-006 Pa (2.95E-008 mm Hg)
  Log Koa (Koawin est  ): 15.594
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.763 
       Octanol/air (Koa) model:  964 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.965 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 192.5813 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.666 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.974 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.326E+005
      Log Koc:  5.123 

 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 = 2.585 (BCF = 384.6)
       log Kow used: 4.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.621E+009  hours   (4.009E+008 days)
    Half-Life from Model Lake :  1.05E+011  hours   (4.373E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              43.65  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.22  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       8.15e-006       1.33         1000       
   Water     3.8             4.32e+003    1000       
   Soil      92.9            8.64e+003    1000       
   Sediment  3.28            3.89e+004    0          
     Persistence Time: 8.34e+003 hr

    Click to predict properties on the Chemicalize site


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