ChemSpider 2D Image | 4,6-Di(4-morpholinyl)-N-phenyl-1,3,5-triazin-2-amine | C17H22N6O2

4,6-Di(4-morpholinyl)-N-phenyl-1,3,5-triazin-2-amine

  • Molecular FormulaC17H22N6O2
  • Average mass342.396 Da
  • Monoisotopic mass342.180420 Da
  • ChemSpider ID655475

More details:

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

1,3,5-Triazin-2-amine, 4,6-di-4-morpholinyl-N-phenyl- [ACD/Index Name]
4,6-Di(4-morpholinyl)-N-phenyl-1,3,5-triazin-2-amin [German] [ACD/IUPAC Name]
4,6-Di(4-morpholinyl)-N-phenyl-1,3,5-triazin-2-amine [ACD/IUPAC Name]
4,6-Di(4-morpholinyl)-N-phényl-1,3,5-triazin-2-amine [French] [ACD/IUPAC Name]
4,6-di(morpholin-4-yl)-N-phenyl-1,3,5-triazin-2-amine
(4,6-bis(N-morpholino)-[1,3,5]triazin-2-yl)-phenylamine
(4,6-dimorpholin-4-yl(1,3,5-triazin-2-yl))phenylamine
(4,6-Di-morpholin-4-yl-[1,3,5]triazin-2-yl)-phenyl-amine
2-Anilino-4,6-Bis(4-morpholino)-1,3,5-triazine
2-Anilino-4,6-bis(4-morpholinyl)-1,3,5-triazine
More...

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

BAS 00452685 [DBID]
CBDivE_006923 [DBID]
MLS000104334 [DBID]
SMR000054269 [DBID]
ZINC00197173 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar B25741
      36/37/38 Alfa Aesar B25741
      H315-H319-H335 Alfa Aesar B25741
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B25741
      Warning Alfa Aesar B25741
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B25741

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

Density: 1.3±0.1 g/cm3
Boiling Point: 574.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.1±3.0 kJ/mol
Flash Point: 301.2±32.9 °C
Index of Refraction: 1.633
Molar Refractivity: 93.5±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -1.44
ACD/LogD (pH 5.5): -0.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.45
ACD/LogD (pH 7.4): 0.95
ACD/BCF (pH 7.4): 2.98
ACD/KOC (pH 7.4): 73.03
Polar Surface Area: 76 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 65.2±3.0 dyne/cm
Molar Volume: 261.8±3.0 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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-009  (Modified Grain method)
    Subcooled liquid VP: 1.16E-007 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):  11.56
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68.085 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Triazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.92E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.275E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -12.392  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.642
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6168
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5568  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5972  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3152
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4033
 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):  1.55E-005 Pa (1.16E-007 mm Hg)
  Log Koa (Koawin est  ): 15.642
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.194 
       Octanol/air (Koa) model:  1.08E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.875 
       Mackay model           :  0.939 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 296.8524 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.943 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.907 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  449.5
      Log Koc:  2.653 

 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 = 1.482 (BCF = 30.33)
       log Kow used: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  9.92E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.092E+011  hours   (4.55E+009 days)
    Half-Life from Model Lake : 1.191E+012  hours   (4.964E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               8.47  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.33  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       2.12e-007       0.865        1000       
   Water     5.57            4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  0.303           3.89e+004    0          
     Persistence Time: 7.13e+003 hr

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