ChemSpider 2D Image | 4-Methyl-N-(5-propyl-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl)-2-quinazolinamine | C15H20N6

4-Methyl-N-(5-propyl-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl)-2-quinazolinamine

  • Molecular FormulaC15H20N6
  • Average mass284.359 Da
  • Monoisotopic mass284.174957 Da
  • ChemSpider ID817489

More details:

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

2-Quinazolinamine, 4-methyl-N-(1,4,5,6-tetrahydro-5-propyl-1,3,5-triazin-2-yl)- [ACD/Index Name]
4-Methyl-N-(5-propyl-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl)-2-chinazolinamin [German] [ACD/IUPAC Name]
4-Methyl-N-(5-propyl-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl)-2-quinazolinamine [ACD/IUPAC Name]
4-Méthyl-N-(5-propyl-1,4,5,6-tétrahydro-1,3,5-triazin-2-yl)-2-quinazolinamine [French] [ACD/IUPAC Name]
(4-methylquinazolin-2-yl)(3-propyl(1,2-dihydro-4H-1,3,5-triazin-6-yl))amine
(4-Methyl-quinazolin-2-yl)-(5-propyl-1,4,5,6-tetrahydro-[1,3,5]triazin-2-yl)-amine
4-methyl-N-(3-propyl-2,4-dihydro-1H-1,3,5-triazin-6-yl)quinazolin-2-amine
4-methyl-N-(5-propyl-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl)quinazolin-2-amine
725219-42-1 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 469.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.2±3.0 kJ/mol
    Flash Point: 237.7±31.5 °C
    Index of Refraction: 1.673
    Molar Refractivity: 82.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.14
    ACD/LogD (pH 5.5): -0.63
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.31
    ACD/LogD (pH 7.4): -0.04
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 5.13
    Polar Surface Area: 65 Å2
    Polarizability: 32.9±0.5 10-24cm3
    Surface Tension: 49.6±7.0 dyne/cm
    Molar Volume: 221.2±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) =  -0.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-010  (Modified Grain method)
    Subcooled liquid VP: 1.43E-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):  1.732e+004
       log Kow used: -0.07 (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 :   3.74E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.700E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.07  (KowWin est)
  Log Kaw used:  -7.816  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.746
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2278
   Biowin2 (Non-Linear Model)     :   0.0101
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1062  (months      )
   Biowin4 (Primary Survey Model) :   2.9726  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1633
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5377
 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):  1.91E-006 Pa (1.43E-008 mm Hg)
  Log Koa (Koawin est  ): 7.746
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.57 
       Octanol/air (Koa) model:  1.37E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.00109 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 252.0240 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.509 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.332E+004
      Log Koc:  4.368 

 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: -0.07 (estimated)

 Volatilization from Water:
    Henry LC:  3.74E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.64E+006  hours   (1.1E+005 days)
    Half-Life from Model Lake :  2.88E+007  hours   (1.2E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0543          1.02         1000       
   Water     54.3            1.44e+003    1000       
   Soil      45.5            2.88e+003    1000       
   Sediment  0.106           1.3e+004     0          
     Persistence Time: 776 hr

    Click to predict properties on the Chemicalize site


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