ChemSpider 2D Image | 6-[(2E)-2-(4-tert-Butylbenzylidene)hydrazino]-N,N'-bis(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine | C28H31N7O2

6-[(2E)-2-(4-tert-Butylbenzylidene)hydrazino]-N,N'-bis(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine

  • Molecular FormulaC28H31N7O2
  • Average mass497.591 Da
  • Monoisotopic mass497.253937 Da
  • ChemSpider ID7902139

  • Double-bond stereo - Double-bond stereo

More details:

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

6-[(2E)-2-(4-tert-Butylbenzylidene)hydrazino]-N,N'-bis(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine
Benzaldehyde, 4-(1,1-dimethylethyl)-, 2-[4,6-bis[(4-methoxyphenyl)amino]-1,3,5-triazin-2-yl]hydrazone [ACD/Index Name]
N,N'-Bis(4-methoxyphenyl)-6-{(2E)-2-[4-(2-methyl-2-propanyl)benzyliden]hydrazino}-1,3,5-triazin-2,4-diamin [German] [ACD/IUPAC Name]
N,N'-Bis(4-methoxyphenyl)-6-{(2E)-2-[4-(2-methyl-2-propanyl)benzylidene]hydrazino}-1,3,5-triazine-2,4-diamine [ACD/IUPAC Name]
N,N'-Bis(4-méthoxyphényl)-6-{(2E)-2-[4-(2-méthyl-2-propanyl)benzylidène]hydrazino}-1,3,5-triazine-2,4-diamine [French] [ACD/IUPAC Name]
[4-({(1E)-2-[4-(tert-butyl)phenyl]-1-azavinyl}amino)-6-[(4-methoxyphenyl)amino](1,3,5-triazin-2-yl)](4-methoxyphenyl)amine
2-N-[(E)-(4-tert-butylphenyl)methylideneamino]-4-N,6-N-bis(4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine
444557-18-0 [RN]
4-tert-butylbenzaldehyde {4,6-bis[(4-methoxyphenyl)amino]-1,3,5-triazin-2-yl}hydrazone
6-[(2E)-2-(4-tert-butylbenzylidene)hydrazinyl]-N,N'-bis(4-methoxyphenyl)-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: 1.2±0.1 g/cm3
    Boiling Point: 678.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 99.6±3.0 kJ/mol
    Flash Point: 364.1±34.3 °C
    Index of Refraction: 1.616
    Molar Refractivity: 145.2±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 5.62
    ACD/LogD (pH 5.5): 5.48
    ACD/BCF (pH 5.5): 7617.76
    ACD/KOC (pH 5.5): 18196.18
    ACD/LogD (pH 7.4): 5.68
    ACD/BCF (pH 7.4): 12248.01
    ACD/KOC (pH 7.4): 29256.24
    Polar Surface Area: 106 Å2
    Polarizability: 57.5±0.5 10-24cm3
    Surface Tension: 44.0±7.0 dyne/cm
    Molar Volume: 415.6±7.0 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) =  7.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  630.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.09E-014  (Modified Grain method)
    Subcooled liquid VP: 1.15E-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):  0.000364
       log Kow used: 7.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00025686 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.759E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.39  (KowWin est)
  Log Kaw used:  -14.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.729
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1326
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2554  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8563  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4178
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2859
 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):  1.53E-009 Pa (1.15E-011 mm Hg)
  Log Koa (Koawin est  ): 21.729
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96E+003 
       Octanol/air (Koa) model:  1.32E+009 
   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 = 204.1010 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.629 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    :  1.913E+007
      Log Koc:  7.282 

 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 = 3.959 (BCF = 9090)
       log Kow used: 7.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.166E+013  hours   (4.859E+011 days)
    Half-Life from Model Lake : 1.272E+014  hours   (5.3E+012 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       1.53e-005       1.26         1000       
   Water     0.616           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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