ChemSpider 2D Image | N~2~-(4,6-Dianilino-1,3,5-triazin-2-yl)-N-(3,5-dimethylphenyl)alaninamide | C26H27N7O

N2-(4,6-Dianilino-1,3,5-triazin-2-yl)-N-(3,5-dimethylphenyl)alaninamide

  • Molecular FormulaC26H27N7O
  • Average mass453.539 Da
  • Monoisotopic mass453.227722 Da
  • ChemSpider ID17518307

More details:

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

2-{[4,6-bis(phenylamino)-1,3,5-triazin-2-yl]amino}-N-(3,5-dimethylphenyl)propanamide
N2-(4,6-Dianilino-1,3,5-triazin-2-yl)-N-(3,5-dimethylphenyl)alaninamid [German] [ACD/IUPAC Name]
N2-(4,6-Dianilino-1,3,5-triazin-2-yl)-N-(3,5-dimethylphenyl)alaninamide [ACD/IUPAC Name]
N2-(4,6-Dianilino-1,3,5-triazin-2-yl)-N-(3,5-diméthylphényl)alaninamide [French] [ACD/IUPAC Name]
Propanamide, 2-[[4,6-bis(phenylamino)-1,3,5-triazin-2-yl]amino]-N-(3,5-dimethylphenyl)- [ACD/Index Name]
1032290-49-5 [RN]
2-(4,6-Bis-phenylamino-[1,3,5]triazin-2-ylamino)-N-(3,5-dimethyl-phenyl)-propionamide
2-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-N-(3,5-dimethylphenyl)propanamide
N2-[4,6-bis(phenylamino)-1,3,5-triazin-2-yl]-N-(3,5-dimethylphenyl)alaninamide

    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: 1.718
    Molar Refractivity: 137.0±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 4
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.22
    ACD/LogD (pH 5.5): 4.18
    ACD/BCF (pH 5.5): 881.73
    ACD/KOC (pH 5.5): 4448.14
    ACD/LogD (pH 7.4): 4.19
    ACD/BCF (pH 7.4): 893.77
    ACD/KOC (pH 7.4): 4508.86
    Polar Surface Area: 104 Å2
    Polarizability: 54.3±0.5 10-24cm3
    Surface Tension: 65.0±3.0 dyne/cm
    Molar Volume: 347.5±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) =  6.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  667.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-015  (Modified Grain method)
    Subcooled liquid VP: 1.22E-012 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):  0.002315
       log Kow used: 6.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00014783 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.42E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.506E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.78  (KowWin est)
  Log Kaw used:  -16.854  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.634
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4156
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3863  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8889  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7273
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4367
 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):  1.63E-010 Pa (1.22E-012 mm Hg)
  Log Koa (Koawin est  ): 23.634
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84E+004 
       Octanol/air (Koa) model:  1.06E+011 
   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 = 214.3339 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.599 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    :  7.955E+006
      Log Koc:  6.901 

 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 = 4.197 (BCF = 1.574e+004)
       log Kow used: 6.78 (estimated)

 Volatilization from Water:
    Henry LC:  3.42E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.646E+015  hours   (1.519E+014 days)
    Half-Life from Model Lake : 3.977E+016  hours   (1.657E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              93.72  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.94  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       4.98e-007       1.2          1000       
   Water     0.705           4.32e+003    1000       
   Soil      54.2            8.64e+003    1000       
   Sediment  45.1            3.89e+004    0          
     Persistence Time: 1.46e+004 hr

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