ChemSpider 2D Image | N-[5-(4-Methoxybenzyl)-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl]-4-methyl-2-quinazolinamine | C20H22N6O

N-[5-(4-Methoxybenzyl)-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl]-4-methyl-2-quinazolinamine

  • Molecular FormulaC20H22N6O
  • Average mass362.428 Da
  • Monoisotopic mass362.185516 Da
  • ChemSpider ID1535025

More details:






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

1,3,5-triazin-2-amine, 1,4,5,6-tetrahydro-5-[(4-methoxyphenyl)methyl]-N-[(2E)-4-methyl-2(1H)-quinazolinylidene]-
2-Quinazolinamine, 4-methyl-N-[1,4,5,6-tetrahydro-5-[(4-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]- [ACD/Index Name]
N-[5-(4-Methoxybenzyl)-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl]-4-methyl-2-chinazolinamin [German] [ACD/IUPAC Name]
N-[5-(4-Methoxybenzyl)-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl]-4-methyl-2-quinazolinamine [ACD/IUPAC Name]
N-[5-(4-Méthoxybenzyl)-1,4,5,6-tétrahydro-1,3,5-triazin-2-yl]-4-méthyl-2-quinazolinamine [French] [ACD/IUPAC Name]
[5-(4-Methoxy-benzyl)-1,4,5,6-tetrahydro-[1,3,5]triazin-2-yl]-(4-methyl-1H-quinazolin-2-ylidene)-amine
[5-(4-Methoxy-benzyl)-1,4,5,6-tetrahydro-[1,3,5]triazin-2-yl]-(4-methyl-quinazolin-2-yl)-amine
{3-[(4-methoxyphenyl)methyl](1,2-dihydro-4H-1,3,5-triazin-6-yl)}(4-methylquinazolin-2-yl)amine
5-(4-methoxybenzyl)-N-[(2E)-4-methylquinazolin-2(1H)-ylidene]-1,4,5,6-tetrahydro-1,3,5-triazin-2-amine
810634-29-8 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 561.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.5±3.0 kJ/mol
    Flash Point: 293.6±32.9 °C
    Index of Refraction: 1.673
    Molar Refractivity: 104.8±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.62
    ACD/LogD (pH 5.5): 0.57
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 9.49
    ACD/LogD (pH 7.4): 1.91
    ACD/BCF (pH 7.4): 15.00
    ACD/KOC (pH 7.4): 211.69
    Polar Surface Area: 75 Å2
    Polarizability: 41.5±0.5 10-24cm3
    Surface Tension: 50.3±7.0 dyne/cm
    Molar Volume: 279.5±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) =  0.74
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  595.79  (Adapted Stein & Brown method)
        Melting Pt (deg C):  257.34  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.76E-013  (Modified Grain method)
        Subcooled liquid VP: 9.5E-011 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):  1221
           log Kow used: 0.74 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  30716 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
           Triazines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.01E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.078E-016 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.74  (KowWin est)
      Log Kaw used:  -10.384  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.124
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.3226
       Biowin2 (Non-Linear Model)     :   0.0310
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.8755  (months      )
       Biowin4 (Primary Survey Model) :   2.9370  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.3220
       Biowin6 (MITI Non-Linear Model):   0.0009
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.8007
     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):  1.27E-008 Pa (9.5E-011 mm Hg)
      Log Koa (Koawin est  ): 11.124
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  237 
           Octanol/air (Koa) model:  0.0327 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  0.723 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 275.7384 E-12 cm3/molecule-sec
          Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    27.929 Min
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.963E+005
          Log Koc:  5.293 
    
     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 = 0.500 (BCF = 3.162)
           log Kow used: 0.74 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.01E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.104E+009  hours   (4.598E+007 days)
        Half-Life from Model Lake : 1.204E+010  hours   (5.016E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.87  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.78  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       0.0426          0.931        1000       
       Water     50.7            1.44e+003    1000       
       Soil      49.1            2.88e+003    1000       
       Sediment  0.104           1.3e+004     0          
         Persistence Time: 839 hr
    
    
    
    
                        

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