ChemSpider 2D Image | N-{5-[2-(3,4-Dimethoxyphenyl)ethyl]-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl}-6-methoxy-4-methyl-2-quinazolinamine | C23H28N6O3

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

  • Molecular FormulaC23H28N6O3
  • Average mass436.507 Da
  • Monoisotopic mass436.222290 Da
  • ChemSpider ID11735489

More details:

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

2-Quinazolinamine, N-[5-[2-(3,4-dimethoxyphenyl)ethyl]-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl]-6-methoxy-4-methyl- [ACD/Index Name]
N-{5-[2-(3,4-Dimethoxyphenyl)ethyl]-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl}-6-methoxy-4-methyl-2-quinazolinamine [ACD/IUPAC Name]
{3-[2-(3,4-dimethoxyphenyl)ethyl](1,2-dihydro-4H-1,3,5-triazin-6-yl)}(6-methoxy-4-methylquinazolin-2-yl)amine
{5-[2-(3,4-Dimethoxy-phenyl)-ethyl]-1,4,5,6-tetrahydro-[1,3,5]triazin-2-yl}-(6-methoxy-4-methyl-quinazolin-2-yl)-amine
879615-58-4 [RN]
N-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]-6-methoxy-4-methylquinazolin-2-amine
N-{5-[2-(3,4-dimethoxyphenyl)ethyl]-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl}-6-methoxy-4-methylquinazolin-2-amine

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 620.9±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.0±3.0 kJ/mol
    Flash Point: 329.3±34.3 °C
    Index of Refraction: 1.633
    Molar Refractivity: 121.0±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.79
    ACD/LogD (pH 5.5): 0.52
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.63
    ACD/LogD (pH 7.4): 1.08
    ACD/BCF (pH 7.4): 1.77
    ACD/KOC (pH 7.4): 20.44
    Polar Surface Area: 93 Å2
    Polarizability: 48.0±0.5 10-24cm3
    Surface Tension: 46.3±7.0 dyne/cm
    Molar Volume: 338.8±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) =  0.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  654.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.55E-015  (Modified Grain method)
    Subcooled liquid VP: 2.69E-012 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):  503.5
       log Kow used: 0.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2378.7 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 :   4.71E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.050E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.65  (KowWin est)
  Log Kaw used:  -12.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.365
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6058
   Biowin2 (Non-Linear Model)     :   0.6409
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5207  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9159  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1182
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5014
 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):  3.59E-010 Pa (2.69E-012 mm Hg)
  Log Koa (Koawin est  ): 13.365
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.36E+003 
       Octanol/air (Koa) model:  5.69 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 345.3057 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.302 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    :  8.233E+005
      Log Koc:  5.916 

 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: 0.65 (estimated)

 Volatilization from Water:
    Henry LC:  4.71E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.597E+011  hours   (1.082E+010 days)
    Half-Life from Model Lake : 2.833E+012  hours   (1.181E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.0154          0.744        1000       
   Water     53.2            4.32e+003    1000       
   Soil      46.6            8.64e+003    1000       
   Sediment  0.11            3.89e+004    0          
     Persistence Time: 1.25e+003 hr

    Click to predict properties on the Chemicalize site


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