ChemSpider 2D Image | 2-Phenyl-N-(4-pyridinyl)-4-quinazolinamine | C19H14N4

2-Phenyl-N-(4-pyridinyl)-4-quinazolinamine

  • Molecular FormulaC19H14N4
  • Average mass298.341 Da
  • Monoisotopic mass298.121857 Da
  • ChemSpider ID4958815

More details:

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

2-Phenyl-N-(4-pyridinyl)-4-chinazolinamin [German] [ACD/IUPAC Name]
2-Phenyl-N-(4-pyridinyl)-4-quinazolinamine [ACD/IUPAC Name]
2-Phényl-N-(4-pyridinyl)-4-quinazolinamine [French] [ACD/IUPAC Name]
4-Quinazolinamine, 2-phenyl-N-4-pyridinyl- [ACD/Index Name]
(2-Phenyl-3H-quinazolin-4-ylidene)-pyridin-4-yl-amine
(4E)-2-PHENYL-N-(PYRIDIN-4-YL)-3H-QUINAZOLIN-4-IMINE
259870-33-2 [RN]
2-phenyl-N-(pyridin-4-yl)quinazolin-4-amine
2-phenyl-N-4-pyridinyl-4-quinazolinamine
2-phenyl-N-pyridin-4-ylquinazolin-4-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00025551 [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: 419.8±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.4±3.0 kJ/mol
    Flash Point: 207.7±26.8 °C
    Index of Refraction: 1.717
    Molar Refractivity: 92.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.57
    ACD/LogD (pH 5.5): 3.17
    ACD/BCF (pH 5.5): 116.39
    ACD/KOC (pH 5.5): 774.89
    ACD/LogD (pH 7.4): 3.62
    ACD/BCF (pH 7.4): 329.83
    ACD/KOC (pH 7.4): 2195.88
    Polar Surface Area: 51 Å2
    Polarizability: 36.6±0.5 10-24cm3
    Surface Tension: 62.8±3.0 dyne/cm
    Molar Volume: 234.5±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-009  (Modified Grain method)
    Subcooled liquid VP: 9.96E-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):  4.823
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.5251 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.58E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.091E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -12.642  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.642
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3453
   Biowin2 (Non-Linear Model)     :   0.0486
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2127  (months      )
   Biowin4 (Primary Survey Model) :   3.2951  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2598
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1769
 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):  1.33E-005 Pa (9.96E-008 mm Hg)
  Log Koa (Koawin est  ): 16.642
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.226 
       Octanol/air (Koa) model:  1.08E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.891 
       Mackay model           :  0.948 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.9219 E-12 cm3/molecule-sec
      Half-Life =     0.191 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.295 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.919 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.759E+004
      Log Koc:  4.942 

 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 = 2.379 (BCF = 239.6)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  5.58E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.812E+011  hours   (7.551E+009 days)
    Half-Life from Model Lake : 1.977E+012  hours   (8.238E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              30.06  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  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       3.35e-007       4.59         1000       
   Water     8.49            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  2.55            1.3e+004     0          
     Persistence Time: 2.93e+003 hr

    Click to predict properties on the Chemicalize site


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