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

6-Chloro-N-(4-methyl-2-pyridinyl)-4-phenyl-2-quinazolinamine

  • Molecular FormulaC20H15ClN4
  • Average mass346.813 Da
  • Monoisotopic mass346.098511 Da
  • ChemSpider ID1607407

More details:






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

2-Quinazolinamine, 6-chloro-N-(4-methyl-2-pyridinyl)-4-phenyl- [ACD/Index Name]
6-Chlor-N-(4-methyl-2-pyridinyl)-4-phenyl-2-chinazolinamin [German] [ACD/IUPAC Name]
6-Chloro-N-(4-methyl-2-pyridinyl)-4-phenyl-2-quinazolinamine [ACD/IUPAC Name]
6-Chloro-N-(4-méthyl-2-pyridinyl)-4-phényl-2-quinazolinamine [French] [ACD/IUPAC Name]
6-chloro-N-(4-methylpyridin-2-yl)-4-phenylquinazolin-2-amine

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

ZINC02710095 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 559.3±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: 292.1±32.9 °C
Index of Refraction: 1.704
Molar Refractivity: 102.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.18
ACD/LogD (pH 5.5): 4.71
ACD/BCF (pH 5.5): 2060.88
ACD/KOC (pH 5.5): 7461.73
ACD/LogD (pH 7.4): 4.85
ACD/BCF (pH 7.4): 2857.63
ACD/KOC (pH 7.4): 10346.51
Polar Surface Area: 51 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 60.8±3.0 dyne/cm
Molar Volume: 262.8±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) =  5.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.37  (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):  0.09122
       log Kow used: 5.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.013377 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.804E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.68  (KowWin est)
  Log Kaw used:  -9.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.859
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1945
   Biowin2 (Non-Linear Model)     :   0.0061
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8242  (months      )
   Biowin4 (Primary Survey Model) :   2.9913  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3728
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4063
 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  ): 14.859
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32 
       Octanol/air (Koa) model:  177 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.1525 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.507 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    :  2.297E+005
      Log Koc:  5.361 

 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 = 3.674 (BCF = 4720)
       log Kow used: 5.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.731E+007  hours   (2.804E+006 days)
    Half-Life from Model Lake : 7.342E+008  hours   (3.059E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              90.17  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.41  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       0.00325         3.01         1000       
   Water     3.43            1.44e+003    1000       
   Soil      55.6            2.88e+003    1000       
   Sediment  40.9            1.3e+004     0          
     Persistence Time: 4.49e+003 hr




                    

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