ChemSpider 2D Image | N~2~-{4,6-Bis[(4-methoxyphenyl)amino]-1,3,5-triazin-2-yl}-N-(2,3-dimethylphenyl)glycinamide | C27H29N7O3

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

  • Molecular FormulaC27H29N7O3
  • Average mass499.564 Da
  • Monoisotopic mass499.233185 Da
  • ChemSpider ID17522544

More details:

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

2-({4,6-bis[(4-methoxyphenyl)amino]-1,3,5-triazin-2-yl}amino)-N-(2,3-dimethylphenyl)acetamide
Acetamide, 2-[[4,6-bis[(4-methoxyphenyl)amino]-1,3,5-triazin-2-yl]amino]-N-(2,3-dimethylphenyl)- [ACD/Index Name]
N2-{4,6-Bis[(4-methoxyphenyl)amino]-1,3,5-triazin-2-yl}-N-(2,3-dimethylphenyl)glycinamid [German] [ACD/IUPAC Name]
N2-{4,6-Bis[(4-methoxyphenyl)amino]-1,3,5-triazin-2-yl}-N-(2,3-dimethylphenyl)glycinamide [ACD/IUPAC Name]
N2-{4,6-Bis[(4-méthoxyphényl)amino]-1,3,5-triazin-2-yl}-N-(2,3-diméthylphényl)glycinamide [French] [ACD/IUPAC Name]
2-[[4,6-bis(4-methoxyanilino)-1,3,5-triazin-2-yl]amino]-N-(2,3-dimethylphenyl)acetamide
2-[4,6-Bis-(4-methoxy-phenylamino)-[1,3,5]triazin-2-ylamino]-N-(2,3-dimethyl-phenyl)-acetamide
767300-54-9 [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: 1.696
    Molar Refractivity: 145.7±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 4
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 3.77
    ACD/LogD (pH 5.5): 4.20
    ACD/BCF (pH 5.5): 897.97
    ACD/KOC (pH 5.5): 4443.77
    ACD/LogD (pH 7.4): 4.22
    ACD/BCF (pH 7.4): 955.72
    ACD/KOC (pH 7.4): 4729.53
    Polar Surface Area: 122 Å2
    Polarizability: 57.8±0.5 10-24cm3
    Surface Tension: 62.1±3.0 dyne/cm
    Molar Volume: 378.7±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) =  5.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  710.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  310.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.49E-017  (Modified Grain method)
    Subcooled liquid VP: 8.84E-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):  0.005902
       log Kow used: 5.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.4086e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.01E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.115E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.96  (KowWin est)
  Log Kaw used:  -19.434  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.394
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4013
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1243  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9669  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3897
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2139
 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):  1.18E-011 Pa (8.84E-014 mm Hg)
  Log Koa (Koawin est  ): 25.394
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.55E+005 
       Octanol/air (Koa) model:  6.08E+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 = 208.4458 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.616 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    :  2.54E+006
      Log Koc:  6.405 

 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 = 3.566 (BCF = 3684)
       log Kow used: 5.96 (estimated)

 Volatilization from Water:
    Henry LC:  9.01E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.452E+018  hours   (6.052E+016 days)
    Half-Life from Model Lake : 1.584E+019  hours   (6.602E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              91.98  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.21  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       2.33e-008       1.23         1000       
   Water     1.24            4.32e+003    1000       
   Soil      61.3            8.64e+003    1000       
   Sediment  37.4            3.89e+004    0          
     Persistence Time: 1.29e+004 hr

    Click to predict properties on the Chemicalize site


    Advertisement