ChemSpider 2D Image | N,N'-Bis(4-ethoxyphenyl)-6-(4-morpholinyl)-1,3,5-triazine-2,4-diamine | C23H28N6O3

N,N'-Bis(4-ethoxyphenyl)-6-(4-morpholinyl)-1,3,5-triazine-2,4-diamine

  • Molecular FormulaC23H28N6O3
  • Average mass436.507 Da
  • Monoisotopic mass436.222290 Da
  • ChemSpider ID2194592

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

1,3,5-Triazine-2,4-diamine, N2,N4-bis(4-ethoxyphenyl)-6-(4-morpholinyl)- [ACD/Index Name]
N,N'-Bis(4-ethoxyphenyl)-6-(4-morpholinyl)-1,3,5-triazin-2,4-diamin [German] [ACD/IUPAC Name]
N,N'-Bis(4-ethoxyphenyl)-6-(4-morpholinyl)-1,3,5-triazine-2,4-diamine [ACD/IUPAC Name]
N,N'-Bis(4-éthoxyphényl)-6-(4-morpholinyl)-1,3,5-triazine-2,4-diamine [French] [ACD/IUPAC Name]
N,N'-bis(4-ethoxyphenyl)-6-(morpholin-4-yl)-1,3,5-triazine-2,4-diamine
N2,N4-bis(4-ethoxyphenyl)-6-(morpholin-4-yl)-1,3,5-triazine-2,4-diamine
(4-ethoxyphenyl){4-[(4-ethoxyphenyl)amino]-6-morpholin-4-yl(1,3,5-triazin-2-yl)}amine
1,3,5-triazine-2,4-diamine, N,N'-bis(4-ethoxyphenyl)-6-(4-morpholinyl)-
2-N,4-N-bis(4-ethoxyphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
433692-03-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCGC00100645-01 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 645.2±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.2±3.0 kJ/mol
    Flash Point: 344.0±34.3 °C
    Index of Refraction: 1.635
    Molar Refractivity: 123.7±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 2.09
    ACD/LogD (pH 5.5): 2.76
    ACD/BCF (pH 5.5): 67.85
    ACD/KOC (pH 5.5): 646.86
    ACD/LogD (pH 7.4): 2.90
    ACD/BCF (pH 7.4): 94.75
    ACD/KOC (pH 7.4): 903.29
    Polar Surface Area: 94 Å2
    Polarizability: 49.0±0.5 10-24cm3
    Surface Tension: 61.0±3.0 dyne/cm
    Molar Volume: 345.5±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) =  5.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-012  (Modified Grain method)
    Subcooled liquid VP: 4.93E-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):  0.01656
       log Kow used: 5.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.018154 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.145E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.90  (KowWin est)
  Log Kaw used:  -14.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.251
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2070
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3391  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8002  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2337
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1245
 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):  6.57E-008 Pa (4.93E-010 mm Hg)
  Log Koa (Koawin est  ): 20.251
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  45.6 
       Octanol/air (Koa) model:  4.38E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 287.1658 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.818 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    :  4.557E+004
      Log Koc:  4.659 

 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 = 3.523 (BCF = 3338)
       log Kow used: 5.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.122E+013  hours   (4.676E+011 days)
    Half-Life from Model Lake : 1.224E+014  hours   (5.101E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              91.68  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.91  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       3.47e-007       0.894        1000       
   Water     1.32            4.32e+003    1000       
   Soil      62.3            8.64e+003    1000       
   Sediment  36.4            3.89e+004    0          
     Persistence Time: 1.26e+004 hr

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