ChemSpider 2D Image | 6-Ethoxy-N-[5-(3-methoxypropyl)-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl]-4-methyl-2-quinazolinamine | C18H26N6O2

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

  • Molecular FormulaC18H26N6O2
  • Average mass358.438 Da
  • Monoisotopic mass358.211731 Da
  • ChemSpider ID12210070

More details:

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

2-Quinazolinamine, 6-ethoxy-4-methyl-N-[1,4,5,6-tetrahydro-5-(3-methoxypropyl)-1,3,5-triazin-2-yl]- [ACD/Index Name]
6-Ethoxy-N-[5-(3-methoxypropyl)-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl]-4-methyl-2-chinazolinamin [German] [ACD/IUPAC Name]
6-Ethoxy-N-[5-(3-methoxypropyl)-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl]-4-methyl-2-quinazolinamine [ACD/IUPAC Name]
6-Éthoxy-N-[5-(3-méthoxypropyl)-1,4,5,6-tétrahydro-1,3,5-triazin-2-yl]-4-méthyl-2-quinazolinamine [French] [ACD/IUPAC Name]
(6-ethoxy-4-methylquinazolin-2-yl)[3-(3-methoxypropyl)(1,2-dihydro-4H-1,3,5-triazin-6-yl)]amine
(6-Ethoxy-4-methyl-quinazolin-2-yl)-[5-(3-methoxy-propyl)-1,4,5,6-tetrahydro-[1,3,5]triazin-2-yl]-amine
6-ethoxy-N-[3-(3-methoxypropyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]-4-methylquinazolin-2-amine
6-ethoxy-N-[5-(3-methoxypropyl)-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl]-4-methylquinazolin-2-amine
903437-25-2 [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: 546.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.6±3.0 kJ/mol
    Flash Point: 284.4±32.9 °C
    Index of Refraction: 1.623
    Molar Refractivity: 99.3±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 0.75
    ACD/LogD (pH 5.5): -0.40
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.77
    ACD/LogD (pH 7.4): 0.14
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 6.08
    Polar Surface Area: 84 Å2
    Polarizability: 39.4±0.5 10-24cm3
    Surface Tension: 46.2±7.0 dyne/cm
    Molar Volume: 281.5±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) =  -0.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.8E-012  (Modified Grain method)
    Subcooled liquid VP: 4.41E-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):  9224
       log Kow used: -0.26 (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 :   3.44E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.204E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.26  (KowWin est)
  Log Kaw used:  -10.852  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.592
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0229
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8757  (months      )
   Biowin4 (Primary Survey Model) :   2.9331  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0960
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5491
 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):  5.88E-008 Pa (4.41E-010 mm Hg)
  Log Koa (Koawin est  ): 10.592
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  51 
       Octanol/air (Koa) model:  0.00959 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.434 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 313.4787 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.567 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    :  5667
      Log Koc:  3.753 

 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: -0.26 (estimated)

 Volatilization from Water:
    Henry LC:  3.44E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.222E+009  hours   (1.343E+008 days)
    Half-Life from Model Lake : 3.515E+010  hours   (1.465E+009 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       0.0105          0.819        1000       
   Water     50.4            1.44e+003    1000       
   Soil      49.5            2.88e+003    1000       
   Sediment  0.0985          1.3e+004     0          
     Persistence Time: 1.05e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement