ChemSpider 2D Image | 6-Chloro-4-phenyl-N-(2-pyridinylmethyl)-2-quinazolinamine | C20H15ClN4

6-Chloro-4-phenyl-N-(2-pyridinylmethyl)-2-quinazolinamine

  • Molecular FormulaC20H15ClN4
  • Average mass346.813 Da
  • Monoisotopic mass346.098511 Da
  • ChemSpider ID824126

More details:

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

2-Quinazolinamine, 6-chloro-4-phenyl-N-(2-pyridinylmethyl)- [ACD/Index Name]
6-Chlor-4-phenyl-N-(2-pyridinylmethyl)-2-chinazolinamin [German] [ACD/IUPAC Name]
6-Chloro-4-phenyl-N-(2-pyridinylmethyl)-2-quinazolinamine [ACD/IUPAC Name]
6-Chloro-4-phényl-N-(2-pyridinylméthyl)-2-quinazolinamine [French] [ACD/IUPAC Name]
6-Chloro-4-phenyl-N-(pyridin-2-ylmethyl)quinazolin-2-amine
384798-49-6 [RN]
AC1LJBRA
AGN-PC-0JYF7W
AKOS001302791
CBKinase1_009241
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00547505 [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: 559.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.2±3.0 kJ/mol
    Flash Point: 292.4±32.9 °C
    Index of Refraction: 1.711
    Molar Refractivity: 102.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.44
    ACD/LogD (pH 5.5): 4.70
    ACD/BCF (pH 5.5): 2059.72
    ACD/KOC (pH 5.5): 7535.70
    ACD/LogD (pH 7.4): 4.83
    ACD/BCF (pH 7.4): 2756.63
    ACD/KOC (pH 7.4): 10085.46
    Polar Surface Area: 51 Å2
    Polarizability: 40.4±0.5 10-24cm3
    Surface Tension: 62.9±3.0 dyne/cm
    Molar Volume: 260.6±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) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56E-010  (Modified Grain method)
    Subcooled liquid VP: 1.71E-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):  31.48
       log Kow used: 4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.049064 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.72E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.261E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -9.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.945
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1398
   Biowin2 (Non-Linear Model)     :   0.0034
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8990  (months      )
   Biowin4 (Primary Survey Model) :   3.0598  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4617
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1373
 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):  2.28E-006 Pa (1.71E-008 mm Hg)
  Log Koa (Koawin est  ): 13.945
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32 
       Octanol/air (Koa) model:  21.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.8640 E-12 cm3/molecule-sec
      Half-Life =     0.599 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.185 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    :  1.176E+006
      Log Koc:  6.070 

 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 = 2.558 (BCF = 361.2)
       log Kow used: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  4.72E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.31E+008  hours   (9.625E+006 days)
    Half-Life from Model Lake :  2.52E+009  hours   (1.05E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              41.52  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.11  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       0.0016          14.4         1000       
   Water     8.19            1.44e+003    1000       
   Soil      87.5            2.88e+003    1000       
   Sediment  4.28            1.3e+004     0          
     Persistence Time: 2.98e+003 hr

    Click to predict properties on the Chemicalize site


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