ChemSpider 2D Image | 4-[7-(4-Fluorophenyl)-4-methyl-5-oxo-5,6,7,8-tetrahydro-2-quinazolinyl]-1-piperazinecarbaldehyde | C20H21FN4O2

4-[7-(4-Fluorophenyl)-4-methyl-5-oxo-5,6,7,8-tetrahydro-2-quinazolinyl]-1-piperazinecarbaldehyde

  • Molecular FormulaC20H21FN4O2
  • Average mass368.405 Da
  • Monoisotopic mass368.164856 Da
  • ChemSpider ID21302605

More details:

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

1-Piperazinecarboxaldehyde, 4-[7-(4-fluorophenyl)-5,6,7,8-tetrahydro-4-methyl-5-oxo-2-quinazolinyl]- [ACD/Index Name]
4-[7-(4-Fluorophenyl)-4-methyl-5-oxo-5,6,7,8-tetrahydro-2-quinazolinyl]-1-piperazinecarbaldehyde [ACD/IUPAC Name]
4-[7-(4-Fluorophényl)-4-méthyl-5-oxo-5,6,7,8-tétrahydro-2-quinazolinyl]-1-pipérazinecarbaldéhyde [French] [ACD/IUPAC Name]
4-[7-(4-Fluorphenyl)-4-methyl-5-oxo-5,6,7,8-tetrahydro-2-chinazolinyl]-1-piperazincarbaldehyd [German] [ACD/IUPAC Name]
4-[7-(4-fluorophenyl)-4-methyl-5-oxo-5,6,7,8-tetrahydroquinazolin-2-yl]piperazine-1-carbaldehyde
4-[7-(4-Fluoro-phenyl)-4-methyl-5-oxo-5,6,7,8-tetrahydro-quinazolin-2-yl]-piperazine-1-carbaldehyde
4-[7-(4-fluorophenyl)-4-methyl-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]piperazine-1-carbaldehyde
945310-51-0 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 607.6±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.3±3.0 kJ/mol
    Flash Point: 321.3±34.3 °C
    Index of Refraction: 1.643
    Molar Refractivity: 99.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.46
    ACD/LogD (pH 5.5): 2.44
    ACD/BCF (pH 5.5): 42.29
    ACD/KOC (pH 5.5): 507.75
    ACD/LogD (pH 7.4): 2.44
    ACD/BCF (pH 7.4): 42.31
    ACD/KOC (pH 7.4): 507.98
    Polar Surface Area: 66 Å2
    Polarizability: 39.2±0.5 10-24cm3
    Surface Tension: 64.9±3.0 dyne/cm
    Molar Volume: 273.8±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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-010  (Modified Grain method)
    Subcooled liquid VP: 1.68E-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):  30.26
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1771.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.435E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -12.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.897
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0621
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4220  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0193  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0995
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7553
 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):  2.24E-006 Pa (1.68E-008 mm Hg)
  Log Koa (Koawin est  ): 14.897
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.34 
       Octanol/air (Koa) model:  194 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 174.3554 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.736 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  747.6
      Log Koc:  2.874 

 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 = 0.443 (BCF = 2.774)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.524E+010  hours   (3.968E+009 days)
    Half-Life from Model Lake : 1.039E+012  hours   (4.329E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  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       2.46e-006       1.47         1000       
   Water     11              4.32e+003    1000       
   Soil      88.8            8.64e+003    1000       
   Sediment  0.117           3.89e+004    0          
     Persistence Time: 5.01e+003 hr

    Click to predict properties on the Chemicalize site


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