ChemSpider 2D Image | 2-(2-Fluorophenyl)-4-{(2Z)-2-[1-(4-methoxyphenyl)ethylidene]hydrazino}quinazoline | C23H19FN4O

2-(2-Fluorophenyl)-4-{(2Z)-2-[1-(4-methoxyphenyl)ethylidene]hydrazino}quinazoline

  • Molecular FormulaC23H19FN4O
  • Average mass386.422 Da
  • Monoisotopic mass386.154297 Da
  • ChemSpider ID4753916

  • Double-bond stereo - Double-bond stereo

More details:

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

2-(2-Fluorophenyl)-4-{(2Z)-2-[1-(4-methoxyphenyl)ethylidene]hydrazino}quinazoline [ACD/IUPAC Name]
2-(2-Fluorophényl)-4-{(2Z)-2-[1-(4-méthoxyphényl)éthylidène]hydrazino}quinazoline [French] [ACD/IUPAC Name]
2-(2-Fluorphenyl)-4-{(2Z)-2-[1-(4-methoxyphenyl)ethyliden]hydrazino}chinazolin [German] [ACD/IUPAC Name]
Ethanone, 1-(4-methoxyphenyl)-, 2-[2-(2-fluorophenyl)-4-quinazolinyl]hydrazone, (1Z)- [ACD/Index Name]
2-(2-fluorophenyl)-4-{(2Z)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl}quinazoline
2-(2-fluorophenyl)-N-[(E)-1-(4-methoxyphenyl)ethylideneamino]quinazolin-4-amine
2-(2-fluorophenyl)-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]quinazolin-4-amine
799811-28-2 [RN]
AC1OM5AP

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

ZINC05032680 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 485.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.1±3.0 kJ/mol
    Flash Point: 247.3±31.5 °C
    Index of Refraction: 1.625
    Molar Refractivity: 111.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.27
    ACD/LogD (pH 5.5): 4.87
    ACD/BCF (pH 5.5): 2845.95
    ACD/KOC (pH 5.5): 9924.03
    ACD/LogD (pH 7.4): 4.70
    ACD/BCF (pH 7.4): 1950.18
    ACD/KOC (pH 7.4): 6800.41
    Polar Surface Area: 59 Å2
    Polarizability: 44.2±0.5 10-24cm3
    Surface Tension: 42.9±7.0 dyne/cm
    Molar Volume: 315.1±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) =  4.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.22E-011  (Modified Grain method)
    Subcooled liquid VP: 4.7E-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):  0.4204
       log Kow used: 4.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.21546 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.894E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.62  (KowWin est)
  Log Kaw used:  -11.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.824
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1145
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8801  (months      )
   Biowin4 (Primary Survey Model) :   3.3808  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1254
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2902
 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):  6.27E-007 Pa (4.7E-009 mm Hg)
  Log Koa (Koawin est  ): 15.824
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.79 
       Octanol/air (Koa) model:  1.64E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.2874 E-12 cm3/molecule-sec
      Half-Life =     0.272 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.267 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.469E+006
      Log Koc:  6.540 

 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 = 2.858 (BCF = 721.1)
       log Kow used: 4.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.522E+009  hours   (3.134E+008 days)
    Half-Life from Model Lake : 8.206E+010  hours   (3.419E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              62.16  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    61.60  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       0.000187        6.53         1000       
   Water     7.39            1.44e+003    1000       
   Soil      83              2.88e+003    1000       
   Sediment  9.63            1.3e+004     0          
     Persistence Time: 3.16e+003 hr

    Click to predict properties on the Chemicalize site


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