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Search term: MF = 'C_{25}H_{23}FN_{4}O'
ChemSpider 2D Image | 2-(2-Fluorophenyl)-4-[4-(2-methoxyphenyl)-1-piperazinyl]quinazoline | C25H23FN4O

2-(2-Fluorophenyl)-4-[4-(2-methoxyphenyl)-1-piperazinyl]quinazoline

  • Molecular FormulaC25H23FN4O
  • Average mass414.475 Da
  • Monoisotopic mass414.185577 Da
  • ChemSpider ID2403901

More details:

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

2-(2-Fluorophenyl)-4-[4-(2-methoxyphenyl)-1-piperazinyl]quinazoline [ACD/IUPAC Name]
2-(2-Fluorophényl)-4-[4-(2-méthoxyphényl)-1-pipérazinyl]quinazoline [French] [ACD/IUPAC Name]
2-(2-Fluoro-phenyl)-4-[4-(2-methoxy-phenyl)-piperazin-1-yl]-quinazoline
2-(2-Fluorphenyl)-4-[4-(2-methoxyphenyl)-1-piperazinyl]chinazolin [German] [ACD/IUPAC Name]
Quinazoline, 2-(2-fluorophenyl)-4-[4-(2-methoxyphenyl)-1-piperazinyl]- [ACD/Index Name]
2-(2-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazoline
422561-27-1 [RN]

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

BAS 05210596 [DBID]
ZINC04535866 [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: 535.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.1±3.0 kJ/mol
    Flash Point: 277.3±30.1 °C
    Index of Refraction: 1.643
    Molar Refractivity: 119.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.10
    ACD/LogD (pH 5.5): 2.99
    ACD/BCF (pH 5.5): 48.10
    ACD/KOC (pH 5.5): 207.07
    ACD/LogD (pH 7.4): 4.38
    ACD/BCF (pH 7.4): 1177.66
    ACD/KOC (pH 7.4): 5070.46
    Polar Surface Area: 41 Å2
    Polarizability: 47.5±0.5 10-24cm3
    Surface Tension: 53.4±3.0 dyne/cm
    Molar Volume: 331.0±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) =  5.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.91E-012  (Modified Grain method)
    Subcooled liquid VP: 1.17E-009 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):  0.0978
       log Kow used: 5.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.78053 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.296E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.16  (KowWin est)
  Log Kaw used:  -12.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.336
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5384
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3086  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7643  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3001
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8404
 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):  1.56E-007 Pa (1.17E-009 mm Hg)
  Log Koa (Koawin est  ): 17.336
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.2 
       Octanol/air (Koa) model:  5.32E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 192.0034 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.668 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.008E+005
      Log Koc:  5.846 

 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 = 3.272 (BCF = 1872)
       log Kow used: 5.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.313E+010  hours   (3.047E+009 days)
    Half-Life from Model Lake : 7.978E+011  hours   (3.324E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              82.17  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.46  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       2.69e-005       1.34         1000       
   Water     2.62            4.32e+003    1000       
   Soil      79.3            8.64e+003    1000       
   Sediment  18              3.89e+004    0          
     Persistence Time: 9.9e+003 hr

    Click to predict properties on the Chemicalize site


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