ChemSpider 2D Image | N-[5-(2-Furylmethyl)-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl]-4,8-dimethyl-2-quinazolinamine | C18H20N6O

N-[5-(2-Furylmethyl)-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl]-4,8-dimethyl-2-quinazolinamine

  • Molecular FormulaC18H20N6O
  • Average mass336.391 Da
  • Monoisotopic mass336.169861 Da
  • ChemSpider ID11755402

More details:

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

1,3,5-triazin-2-amine, N-[(2E)-4,8-dimethyl-2(1H)-quinazolinylidene]-5-(2-furanylmethyl)-1,4,5,6-tetrahydro-
2-Quinazolinamine, N-[5-(2-furanylmethyl)-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl]-4,8-dimethyl- [ACD/Index Name]
N-[(2E)-4,8-Dimethylquinazolin-2(1H)-ylidene]-5-(2-furylmethyl)-1,4,5,6-tetrahydro-1,3,5-triazin-2-amine
N-[5-(2-Furylmethyl)-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl]-4,8-dimethyl-2-chinazolinamin [German] [ACD/IUPAC Name]
N-[5-(2-Furylmethyl)-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl]-4,8-dimethyl-2-quinazolinamine [ACD/IUPAC Name]
N-[5-(2-Furylméthyl)-1,4,5,6-tétrahydro-1,3,5-triazin-2-yl]-4,8-diméthyl-2-quinazolinamine [French] [ACD/IUPAC Name]
N-[5-(2-Furylmethyl)-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl]-4,8-dimethylquinazolin-2-amine
(4,8-Dimethyl-1H-quinazolin-2-ylidene)-(5-furan-2-ylmethyl-1,4,5,6-tetrahydro-[1,3,5]triazin-2-yl)-amine
(4,8-Dimethyl-quinazolin-2-yl)-(5-furan-2-ylmethyl-1,4,5,6-tetrahydro-[1,3,5]triazin-2-yl)-amine
920446-46-4 [RN]
More...

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 527.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.2±3.0 kJ/mol
    Flash Point: 272.8±32.9 °C
    Index of Refraction: 1.699
    Molar Refractivity: 95.6±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.32
    ACD/LogD (pH 5.5): -0.06
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.62
    ACD/LogD (pH 7.4): 0.64
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 13.11
    Polar Surface Area: 79 Å2
    Polarizability: 37.9±0.5 10-24cm3
    Surface Tension: 52.9±7.0 dyne/cm
    Molar Volume: 247.4±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) =  0.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.89E-012  (Modified Grain method)
    Subcooled liquid VP: 6.51E-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):  2420
       log Kow used: 0.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9748e+005 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 :   1.89E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.286E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.57  (KowWin est)
  Log Kaw used:  -9.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.682
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2577
   Biowin2 (Non-Linear Model)     :   0.0086
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9163  (months      )
   Biowin4 (Primary Survey Model) :   2.8290  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4152
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0801
 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):  8.68E-008 Pa (6.51E-010 mm Hg)
  Log Koa (Koawin est  ): 9.682
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  34.6 
       Octanol/air (Koa) model:  0.00118 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.0863 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 366.3811 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.019 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.472E+005
      Log Koc:  5.393 

 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: 0.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.682E+007  hours   (2.367E+006 days)
    Half-Life from Model Lake : 6.198E+008  hours   (2.583E+007 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       0.0396          0.701        1000       
   Water     52.9            1.44e+003    1000       
   Soil      47              2.88e+003    1000       
   Sediment  0.107           1.3e+004     0          
     Persistence Time: 774 hr

    Click to predict properties on the Chemicalize site


    Advertisement