ChemSpider 2D Image | N~2~-{4,6-Bis[(4-ethylphenyl)amino]-1,3,5-triazin-2-yl}-N-(4-methoxyphenyl)glycinamide | C28H31N7O2

N2-{4,6-Bis[(4-ethylphenyl)amino]-1,3,5-triazin-2-yl}-N-(4-methoxyphenyl)glycinamide

  • Molecular FormulaC28H31N7O2
  • Average mass497.591 Da
  • Monoisotopic mass497.253937 Da
  • ChemSpider ID17522554

More details:

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

2-({4,6-bis[(4-ethylphenyl)amino]-1,3,5-triazin-2-yl}amino)-N-(4-methoxyphenyl)acetamide
Acetamide, 2-[[4,6-bis[(4-ethylphenyl)amino]-1,3,5-triazin-2-yl]amino]-N-(4-methoxyphenyl)- [ACD/Index Name]
N2-{4,6-Bis[(4-ethylphenyl)amino]-1,3,5-triazin-2-yl}-N-(4-methoxyphenyl)glycinamid [German] [ACD/IUPAC Name]
N2-{4,6-Bis[(4-ethylphenyl)amino]-1,3,5-triazin-2-yl}-N-(4-methoxyphenyl)glycinamide [ACD/IUPAC Name]
N2-{4,6-Bis[(4-éthylphényl)amino]-1,3,5-triazin-2-yl}-N-(4-méthoxyphényl)glycinamide [French] [ACD/IUPAC Name]
2-[[4,6-bis(4-ethylanilino)-1,3,5-triazin-2-yl]amino]-N-(4-methoxyphenyl)acetamide
2-[4,6-Bis-(4-ethyl-phenylamino)-[1,3,5]triazin-2-ylamino]-N-(4-methoxy-phenyl)-acetamide
767300-78-7 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.692
    Molar Refractivity: 148.5±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 4
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 4.94
    ACD/LogD (pH 5.5): 4.74
    ACD/BCF (pH 5.5): 2348.49
    ACD/KOC (pH 5.5): 8947.62
    ACD/LogD (pH 7.4): 4.75
    ACD/BCF (pH 7.4): 2399.74
    ACD/KOC (pH 7.4): 9142.89
    Polar Surface Area: 113 Å2
    Polarizability: 58.9±0.5 10-24cm3
    Surface Tension: 61.1±3.0 dyne/cm
    Molar Volume: 387.8±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) =  7.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  709.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  310.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.68E-017  (Modified Grain method)
    Subcooled liquid VP: 9.09E-014 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):  0.000341
       log Kow used: 7.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3224e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.68E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.091E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.42  (KowWin est)
  Log Kaw used:  -17.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.380
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2703
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1868  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8926  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7648
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0669
 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):  1.21E-011 Pa (9.09E-014 mm Hg)
  Log Koa (Koawin est  ): 25.380
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.48E+005 
       Octanol/air (Koa) model:  5.89E+012 
   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 = 209.5468 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.613 Hrs
   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    :  1.279E+007
      Log Koc:  7.107 

 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 = 3.913 (BCF = 8189)
       log Kow used: 7.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.873E+016  hours   (2.031E+015 days)
    Half-Life from Model Lake : 5.316E+017  hours   (2.215E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              93.96  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  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       5.82e-007       1.22         1000       
   Water     0.614           4.32e+003    1000       
   Soil      53              8.64e+003    1000       
   Sediment  46.4            3.89e+004    0          
     Persistence Time: 1.49e+004 hr

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