ChemSpider 2D Image | N-(4-Phenoxyphenyl)-6-{[4-(2-pyridinyl)-1-piperazinyl]methyl}-1,3,5-triazine-2,4-diamine | C25H26N8O

N-(4-Phenoxyphenyl)-6-{[4-(2-pyridinyl)-1-piperazinyl]methyl}-1,3,5-triazine-2,4-diamine

  • Molecular FormulaC25H26N8O
  • Average mass454.527 Da
  • Monoisotopic mass454.222961 Da
  • ChemSpider ID1233566

More details:

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

1,3,5-Triazine-2,4-diamine, N2-(4-phenoxyphenyl)-6-[[4-(2-pyridinyl)-1-piperazinyl]methyl]- [ACD/Index Name]
N-(4-Phenoxyphenyl)-6-{[4-(2-pyridinyl)-1-piperazinyl]methyl}-1,3,5-triazin-2,4-diamin [German] [ACD/IUPAC Name]
N-(4-Phenoxyphenyl)-6-{[4-(2-pyridinyl)-1-piperazinyl]methyl}-1,3,5-triazine-2,4-diamine [ACD/IUPAC Name]
N-(4-Phénoxyphényl)-6-{[4-(2-pyridinyl)-1-pipérazinyl]méthyl}-1,3,5-triazine-2,4-diamine [French] [ACD/IUPAC Name]
N2-(4-phenoxyphenyl)-6-{[4-(2-pyridinyl)-1-piperazinyl]methyl}-1,3,5-triazine-2,4-diamine
1,3,5-triazine-2,4-diamine, N-(4-phenoxyphenyl)-6-[[4-(2-pyridinyl)-1-piperazinyl]methyl]-
2-N-(4-phenoxyphenyl)-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine
885901-99-5 [RN]
N-(4-Phenoxy-phenyl)-6-(4-pyridin-2-yl-piperazin-1-ylmethyl)-[1,3,5]triazine-2,4-diamine
N-(4-phenoxyphenyl)-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 701.7±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 102.7±3.0 kJ/mol
    Flash Point: 378.2±35.7 °C
    Index of Refraction: 1.694
    Molar Refractivity: 131.6±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.08
    ACD/LogD (pH 5.5): 1.02
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 7.14
    ACD/LogD (pH 7.4): 2.42
    ACD/BCF (pH 7.4): 23.79
    ACD/KOC (pH 7.4): 178.10
    Polar Surface Area: 105 Å2
    Polarizability: 52.2±0.5 10-24cm3
    Surface Tension: 73.5±3.0 dyne/cm
    Molar Volume: 342.9±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) =  4.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  630.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11E-014  (Modified Grain method)
    Subcooled liquid VP: 1.16E-011 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):  1.969
       log Kow used: 4.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.42947 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.15E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.409E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.52  (KowWin est)
  Log Kaw used:  -18.890  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.410
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2319
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.9191  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4049  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7166
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6382
 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-009 Pa (1.16E-011 mm Hg)
  Log Koa (Koawin est  ): 23.410
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94E+003 
       Octanol/air (Koa) model:  6.31E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 297.1979 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.912 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    :  5.181E+006
      Log Koc:  6.714 

 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 = 2.459 (BCF = 287.6)
       log Kow used: 4.52 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.963E+017  hours   (1.651E+016 days)
    Half-Life from Model Lake : 4.323E+018  hours   (1.801E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              57.08  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.55  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       7.4e-010        0.864        1000       
   Water     3.55            4.32e+003    1000       
   Soil      90.8            8.64e+003    1000       
   Sediment  5.68            3.89e+004    0          
     Persistence Time: 8.61e+003 hr

    Click to predict properties on the Chemicalize site


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