ChemSpider 2D Image | N~2~-{4,6-Bis[(4-methoxyphenyl)amino]-1,3,5-triazin-2-yl}-N-phenylglycinamide | C25H25N7O3

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

  • Molecular FormulaC25H25N7O3
  • Average mass471.511 Da
  • Monoisotopic mass471.201874 Da
  • ChemSpider ID17519490

More details:






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

Acetamide, 2-[[4,6-bis[(4-methoxyphenyl)amino]-1,3,5-triazin-2-yl]amino]-N-phenyl- [ACD/Index Name]
N2-{4,6-Bis[(4-methoxyphenyl)amino]-1,3,5-triazin-2-yl}-N-phenylglycinamid [German] [ACD/IUPAC Name]
N2-{4,6-Bis[(4-methoxyphenyl)amino]-1,3,5-triazin-2-yl}-N-phenylglycinamide [ACD/IUPAC Name]
N2-{4,6-Bis[(4-méthoxyphényl)amino]-1,3,5-triazin-2-yl}-N-phénylglycinamide [French] [ACD/IUPAC Name]
2-[[4,6-bis(4-methoxyanilino)-1,3,5-triazin-2-yl]amino]-N-phenylacetamide
2-[4,6-Bis-(4-methoxy-phenylamino)-[1,3,5]triazin-2-ylamino]-N-phenyl-acetamide
765920-97-6 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.716
Molar Refractivity: 136.1±0.3 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 2.85
ACD/LogD (pH 5.5): 3.57
ACD/BCF (pH 5.5): 295.58
ACD/KOC (pH 5.5): 1990.23
ACD/LogD (pH 7.4): 3.61
ACD/BCF (pH 7.4): 323.28
ACD/KOC (pH 7.4): 2176.76
Polar Surface Area: 122 Å2
Polarizability: 53.9±0.5 10-24cm3
Surface Tension: 66.3±3.0 dyne/cm
Molar Volume: 346.1±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) =  5.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  687.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.15E-016  (Modified Grain method)
    Subcooled liquid VP: 3.7E-013 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):  0.02534
       log Kow used: 5.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00078588 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.40E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.712E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.43  (KowWin est)
  Log Kaw used:  -19.519  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.949
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4334
   Biowin2 (Non-Linear Model)     :   0.0021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3580  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1493  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3727
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4430
 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):  4.93E-011 Pa (3.7E-013 mm Hg)
  Log Koa (Koawin est  ): 24.949
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.08E+004 
       Octanol/air (Koa) model:  2.18E+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 = 208.1738 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.617 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    :  9.293E+005
      Log Koc:  5.968 

 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 = 3.157 (BCF = 1437)
       log Kow used: 5.43 (estimated)

 Volatilization from Water:
    Henry LC:  7.4E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.718E+018  hours   (7.158E+016 days)
    Half-Life from Model Lake : 1.874E+019  hours   (7.809E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              87.33  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.59  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       5.07e-009       1.23         1000       
   Water     2.1             4.32e+003    1000       
   Soil      72.6            8.64e+003    1000       
   Sediment  25.3            3.89e+004    0          
     Persistence Time: 1.08e+004 hr




                    

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