ChemSpider 2D Image | 4-Methyl-N-[5-(tetrahydro-2-furanylmethyl)-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl]-2-quinazolinamine | C17H22N6O

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

  • Molecular FormulaC17H22N6O
  • Average mass326.396 Da
  • Monoisotopic mass326.185516 Da
  • ChemSpider ID568775

More details:

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

1,3,5-triazin-2-amine, 1,4,5,6-tetrahydro-N-[(2E)-4-methyl-2(1H)-quinazolinylidene]-5-[(tetrahydro-2-furanyl)methyl]-
2-Quinazolinamine, 4-methyl-N-[1,4,5,6-tetrahydro-5-[(tetrahydro-2-furanyl)methyl]-1,3,5-triazin-2-yl]- [ACD/Index Name]
4-Methyl-N-[5-(tetrahydro-2-furanylmethyl)-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl]-2-chinazolinamin [German] [ACD/IUPAC Name]
4-Methyl-N-[5-(tetrahydro-2-furanylmethyl)-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl]-2-quinazolinamine [ACD/IUPAC Name]
4-Méthyl-N-[5-(tétrahydro-2-furanylméthyl)-1,4,5,6-tétrahydro-1,3,5-triazin-2-yl]-2-quinazolinamine [French] [ACD/IUPAC Name]
(4-methylquinazolin-2-yl)[3-(oxolan-2-ylmethyl)(1,2-dihydro-4H-1,3,5-triazin-6-yl)]amine
(4-methylquinazolin-2-yl)-[3-(tetrahydrofurfuryl)-2,4-dihydro-1H-s-triazin-6-yl]amine
(4-Methyl-quinazolin-2-yl)-[5-(tetrahydro-furan-2-ylmethyl)-1,4,5,6-tetrahydro-[1,3,5]triazin-2-yl]-amine
4-methyl-N-[3-(oxolan-2-ylmethyl)-2,4-dihydro-1H-1,3,5-triazin-6-yl]quinazolin-2-amine
4-methyl-N-[5-(tetrahydrofuran-2-ylmethyl)-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 08978563 [DBID]
MLS000075817 [DBID]
SMR000015033 [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: 533.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.9±3.0 kJ/mol
    Flash Point: 276.4±32.9 °C
    Index of Refraction: 1.714
    Molar Refractivity: 91.1±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.43
    ACD/LogD (pH 5.5): -1.00
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.28
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.32
    Polar Surface Area: 75 Å2
    Polarizability: 36.1±0.5 10-24cm3
    Surface Tension: 56.4±7.0 dyne/cm
    Molar Volume: 232.2±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) =  -0.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.12E-012  (Modified Grain method)
    Subcooled liquid VP: 1.2E-009 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):  2.429e+004
       log Kow used: -0.53 (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 :   3.22E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.082E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.53  (KowWin est)
  Log Kaw used:  -10.881  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.351
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1395
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0046  (months      )
   Biowin4 (Primary Survey Model) :   2.9022  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2651
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0620
 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):  1.6E-007 Pa (1.2E-009 mm Hg)
  Log Koa (Koawin est  ): 10.351
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18.8 
       Octanol/air (Koa) model:  0.00551 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.306 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 270.1290 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.509 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  8136
      Log Koc:  3.910 

 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: -0.53 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.285E+009  hours   (1.369E+008 days)
    Half-Life from Model Lake : 3.584E+010  hours   (1.493E+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       0.00406         0.95         1000       
   Water     49.7            1.44e+003    1000       
   Soil      50.2            2.88e+003    1000       
   Sediment  0.0969          1.3e+004     0          
     Persistence Time: 1.13e+003 hr

    Click to predict properties on the Chemicalize site


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