ChemSpider 2D Image | 4-Methyl-N-{5-[2-(4-morpholinyl)ethyl]-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl}-2-quinazolinamine | C18H25N7O

4-Methyl-N-{5-[2-(4-morpholinyl)ethyl]-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl}-2-quinazolinamine

  • Molecular FormulaC18H25N7O
  • Average mass355.437 Da
  • Monoisotopic mass355.212067 Da
  • ChemSpider ID927718

More details:

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

2-Quinazolinamine, 4-methyl-N-[1,4,5,6-tetrahydro-5-[2-(4-morpholinyl)ethyl]-1,3,5-triazin-2-yl]- [ACD/Index Name]
4-Methyl-N-{5-[2-(4-morpholinyl)ethyl]-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl}-2-chinazolinamin [German] [ACD/IUPAC Name]
4-Methyl-N-{5-[2-(4-morpholinyl)ethyl]-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl}-2-quinazolinamine [ACD/IUPAC Name]
4-Méthyl-N-{5-[2-(4-morpholinyl)éthyl]-1,4,5,6-tétrahydro-1,3,5-triazin-2-yl}-2-quinazolinamine [French] [ACD/IUPAC Name]
(4-methylquinazolin-2-yl)[3-(2-morpholin-4-ylethyl)(1,2-dihydro-4H-1,3,5-triaz in-6-yl)]amine
(4-methylquinazolin-2-yl)[3-(2-morpholin-4-ylethyl)(1,2-dihydro-4H-1,3,5-triazin-6-yl)]amine
(4-Methyl-quinazolin-2-yl)-[5-(2-morpholin-4-yl-ethyl)-1,4,5,6-tetrahydro-[1,3,5]triazin-2-yl]-amine
4-methyl-N-[3-(2-morpholin-4-ylethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]quinazolin-2-amine
4-methyl-N-[5-(2-morpholin-4-ylethyl)-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl]quinazolin-2-amine
4-methyl-N-{5-[2-(morpholin-4-yl)ethyl]-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl}quinazolin-2-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 07100546 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 543.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.1±3.0 kJ/mol
    Flash Point: 282.2±32.9 °C
    Index of Refraction: 1.696
    Molar Refractivity: 99.7±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.18
    ACD/LogD (pH 5.5): -2.79
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.87
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.64
    Polar Surface Area: 78 Å2
    Polarizability: 39.5±0.5 10-24cm3
    Surface Tension: 56.1±7.0 dyne/cm
    Molar Volume: 259.0±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) =  -1.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.12E-013  (Modified Grain method)
    Subcooled liquid VP: 2.07E-010 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):  1.76e+005
       log Kow used: -1.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   9.57E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.892E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.74  (KowWin est)
  Log Kaw used:  -13.408  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.668
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3586
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6856  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5723  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3797
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2703
 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):  2.76E-008 Pa (2.07E-010 mm Hg)
  Log Koa (Koawin est  ): 11.668
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  109 
       Octanol/air (Koa) model:  0.114 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.901 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 402.2109 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.147 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    :  1.174E+004
      Log Koc:  4.069 

 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: -1.74 (estimated)

 Volatilization from Water:
    Henry LC:  9.57E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.153E+012  hours   (4.806E+010 days)
    Half-Life from Model Lake : 1.258E+013  hours   (5.243E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       6.31e-005       0.638        1000       
   Water     53.9            4.32e+003    1000       
   Soil      46              8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.51e+003 hr

    Click to predict properties on the Chemicalize site


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