ChemSpider 2D Image | 2-{3-[4-(4-Fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl]propyl}-8-methyl-4(1H)-quinazolinone | C23H24FN3O

2-{3-[4-(4-Fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl]propyl}-8-methyl-4(1H)-quinazolinone

  • Molecular FormulaC23H24FN3O
  • Average mass377.455 Da
  • Monoisotopic mass377.190338 Da
  • ChemSpider ID395553

More details:

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

2-{3-[4-(4-Fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl]propyl}-8-methyl-4(1H)-quinazolinone [ACD/IUPAC Name]
2-{3-[4-(4-Fluorophényl)-3,6-dihydro-1(2H)-pyridinyl]propyl}-8-méthyl-4(1H)-quinazolinone [French] [ACD/IUPAC Name]
2-{3-[4-(4-Fluorphenyl)-3,6-dihydro-1(2H)-pyridinyl]propyl}-8-methyl-4(1H)-chinazolinon [German] [ACD/IUPAC Name]
4(3H)-Quinazolinone, 2-[3-[4-(4-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl]propyl]-8-methyl- [ACD/Index Name]
2-{3-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]propyl}-8-methyl-3,4-dihydroquinazolin-4-one
2-{3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propyl}-8-methyl-3H-quinazolin-4-one
FRM
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL401843/
quinazolinone analogue, 1e

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.625
Molar Refractivity: 109.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.76
ACD/LogD (pH 5.5): 0.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.83
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 23.56
ACD/KOC (pH 7.4): 187.75
Polar Surface Area: 45 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 44.3±7.0 dyne/cm
Molar Volume: 308.1±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) =  5.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.85E-013  (Modified Grain method)
    Subcooled liquid VP: 9.75E-011 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):  0.07327
       log Kow used: 5.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8317 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.22E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.932E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.57  (KowWin est)
  Log Kaw used:  -12.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.612
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6265
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4935  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8517  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3234
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9120
 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):  1.3E-008 Pa (9.75E-011 mm Hg)
  Log Koa (Koawin est  ): 17.612
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  231 
       Octanol/air (Koa) model:  1E+005 
   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 = 237.0309 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.541 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   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    :  3.798E+006
      Log Koc:  6.580 

 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 = 3.592 (BCF = 3907)
       log Kow used: 5.57 (estimated)

 Volatilization from Water:
    Henry LC:  2.22E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.124E+010  hours   (2.135E+009 days)
    Half-Life from Model Lake :  5.59E+011  hours   (2.329E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              89.10  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.35  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       0.000334        0.241        1000       
   Water     2               4.32e+003    1000       
   Soil      66.5            8.64e+003    1000       
   Sediment  31.5            3.89e+004    0          
     Persistence Time: 1.02e+004 hr

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