ChemSpider 2D Image | 4-Methyl-2-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-7,8-dihydro-5(6H)-quinazolinone | C20H21F3N4O

4-Methyl-2-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-7,8-dihydro-5(6H)-quinazolinone

  • Molecular FormulaC20H21F3N4O
  • Average mass390.402 Da
  • Monoisotopic mass390.166748 Da
  • ChemSpider ID4058236

More details:

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

4-Methyl-2-{4-[3-(trifluormethyl)phenyl]-1-piperazinyl}-7,8-dihydro-5(6H)-chinazolinon [German] [ACD/IUPAC Name]
4-Methyl-2-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-7,8-dihydro-5(6H)-quinazolinone [ACD/IUPAC Name]
4-Méthyl-2-{4-[3-(trifluorométhyl)phényl]-1-pipérazinyl}-7,8-dihydro-5(6H)-quinazolinone [French] [ACD/IUPAC Name]
5(6H)-Quinazolinone, 7,8-dihydro-4-methyl-2-[4-[3-(trifluoromethyl)phenyl]-1-piperazinyl]- [ACD/Index Name]
4-Methyl-2-[4-(3-trifluoromethyl-phenyl)-piperazin-1-yl]-7,8-dihydro-6H-quinazolin-5-one
4-methyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-7,8-dihydro-6H-quinazolin-5-one
4-methyl-2-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}-7,8-dihydroquinazolin-5(6H)-one
4-methyl-2-{4-[3-(trifluoromethyl)phenyl]piperazinyl}-6,7,8-trihydroquinazolin-5-one
879625-51-1 [RN]

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

ZINC05274285 [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: 565.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 85.0±3.0 kJ/mol
    Flash Point: 296.0±32.9 °C
    Index of Refraction: 1.571
    Molar Refractivity: 97.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.45
    ACD/LogD (pH 5.5): 4.56
    ACD/BCF (pH 5.5): 1719.25
    ACD/KOC (pH 5.5): 7143.62
    ACD/LogD (pH 7.4): 4.58
    ACD/BCF (pH 7.4): 1768.55
    ACD/KOC (pH 7.4): 7348.46
    Polar Surface Area: 49 Å2
    Polarizability: 38.6±0.5 10-24cm3
    Surface Tension: 49.0±3.0 dyne/cm
    Molar Volume: 296.5±3.0 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) =  4.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.48E-009  (Modified Grain method)
    Subcooled liquid VP: 2.19E-007 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):  0.2749
       log Kow used: 4.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0441 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.503E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.81  (KowWin est)
  Log Kaw used:  -7.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.098
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2531
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1417  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.2748  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3121
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3009
 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):  2.92E-005 Pa (2.19E-007 mm Hg)
  Log Koa (Koawin est  ): 12.098
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.103 
       Octanol/air (Koa) model:  0.308 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.788 
       Mackay model           :  0.892 
       Octanol/air (Koa) model:  0.961 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 173.7684 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.739 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.84 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.668E+004
      Log Koc:  4.222 

 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 = 2.162 (BCF = 145.3)
       log Kow used: 4.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.181E+005  hours   (3.826E+004 days)
    Half-Life from Model Lake : 1.002E+007  hours   (4.173E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              70.78  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.15  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       0.00603         1.48         1000       
   Water     4.02            4.32e+003    1000       
   Soil      83.3            8.64e+003    1000       
   Sediment  12.7            3.89e+004    0          
     Persistence Time: 6.8e+003 hr

    Click to predict properties on the Chemicalize site


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