ChemSpider 2D Image | 6-Ethyl-4-methyl-N-[5-(2-phenylethyl)-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl]-2-quinazolinamine | C22H26N6

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

  • Molecular FormulaC22H26N6
  • Average mass374.482 Da
  • Monoisotopic mass374.221893 Da
  • ChemSpider ID1526295

More details:

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

2-Quinazolinamine, 6-ethyl-4-methyl-N-[1,4,5,6-tetrahydro-5-(2-phenylethyl)-1,3,5-triazin-2-yl]- [ACD/Index Name]
6-Ethyl-4-methyl-N-[5-(2-phenylethyl)-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl]-2-chinazolinamin [German] [ACD/IUPAC Name]
6-Ethyl-4-methyl-N-[5-(2-phenylethyl)-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl]-2-quinazolinamine [ACD/IUPAC Name]
6-Éthyl-4-méthyl-N-[5-(2-phényléthyl)-1,4,5,6-tétrahydro-1,3,5-triazin-2-yl]-2-quinazolinamine [French] [ACD/IUPAC Name]
(6-Ethyl-4-methyl-quinazolin-2-yl)-(5-phenethyl-1,4,5,6-tetrahydro-[1,3,5]triazin-2-yl)-amine
(6-ethyl-4-methylquinazolin-2-yl)[3-(2-phenylethyl)(1,2-dihydro-4H-1,3,5-triazin-6-yl)]amine
669751-48-8 [RN]
6-ethyl-4-methyl-N-[3-(2-phenylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]quinazolin-2-amine
6-ethyl-4-methyl-N-[5-(2-phenylethyl)-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl]quinazolin-2-amine

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 567.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.1±3.0 kJ/mol
    Flash Point: 296.7±32.9 °C
    Index of Refraction: 1.660
    Molar Refractivity: 112.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.13
    ACD/LogD (pH 5.5): 1.30
    ACD/BCF (pH 5.5): 1.90
    ACD/KOC (pH 5.5): 14.79
    ACD/LogD (pH 7.4): 1.86
    ACD/BCF (pH 7.4): 6.91
    ACD/KOC (pH 7.4): 53.92
    Polar Surface Area: 65 Å2
    Polarizability: 44.6±0.5 10-24cm3
    Surface Tension: 47.8±7.0 dyne/cm
    Molar Volume: 305.1±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) =  1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-013  (Modified Grain method)
    Subcooled liquid VP: 4.86E-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):  92.5
       log Kow used: 1.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1696.6 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 :   3.33E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.499E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (KowWin est)
  Log Kaw used:  -8.866  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.826
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4223
   Biowin2 (Non-Linear Model)     :   0.0517
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7793  (months      )
   Biowin4 (Primary Survey Model) :   2.7104  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5594
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9708
 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):  6.48E-009 Pa (4.86E-011 mm Hg)
  Log Koa (Koawin est  ): 10.826
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  463 
       Octanol/air (Koa) model:  0.0164 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.568 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 273.6523 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.142 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    :  1.592E+006
      Log Koc:  6.202 

 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 = 0.812 (BCF = 6.487)
       log Kow used: 1.96 (estimated)

 Volatilization from Water:
    Henry LC:  3.33E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.402E+007  hours   (1.418E+006 days)
    Half-Life from Model Lake : 3.712E+008  hours   (1.547E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       0.0386          0.938        1000       
   Water     30.3            1.44e+003    1000       
   Soil      69.6            2.88e+003    1000       
   Sediment  0.114           1.3e+004     0          
     Persistence Time: 1.11e+003 hr

    Click to predict properties on the Chemicalize site


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