N,N'-Bis(4-methylphenyl)-6-[(2E)-2-(3,4,5-trimethoxybenzylidene)hydrazino]-1,3,5-triazine-2,4-diamine

Molecular FormulaC₂₇H₂₉N₇O₃
Average mass499.564 Da
Monoisotopic mass499.233185 Da
ChemSpider ID7906425

- Double-bond stereo

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Names and Synonyms

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

Benzaldehyde, 3,4,5-trimethoxy-, 2-[4,6-bis[(4-methylphenyl)amino]-1,3,5-triazin-2-yl]hydrazone [ACD/Index Name]

N,N'-Bis(4-methylphenyl)-6-[(2E)-2-(3,4,5-trimethoxybenzyliden)hydrazino]-1,3,5-triazin-2,4-diamin [German] [ACD/IUPAC Name]

N,N'-Bis(4-methylphenyl)-6-[(2E)-2-(3,4,5-trimethoxybenzylidene)hydrazino]-1,3,5-triazine-2,4-diamine [ACD/IUPAC Name]

N,N'-Bis(4-méthylphényl)-6-[(2E)-2-(3,4,5-triméthoxybenzylidène)hydrazino]-1,3,5-triazine-2,4-diamine [French] [ACD/IUPAC Name]

(6Z)-N-(4-methylphenyl)-6-[(4-methylphenyl)imino]-4-[(2E)-2-(3,4,5-trimethoxybenzylidene)hydrazinyl]-1,6-dihydro-1,3,5-triazin-2-amine

[(1E)-2-(3,4,5-trimethoxyphenyl)-1-azavinyl]{4,6-bis[(4-methylphenyl)amino](1,3,5-triazin-2-yl)}amine

3,4,5-trimethoxybenzaldehyde {4,6-bis[(4-methylphenyl)amino]-1,3,5-triazin-2-yl}hydrazone

370870-53-4 [RN]

4-N,6-N-bis(4-methylphenyl)-2-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3,5-triazine-2,4,6-triamine

benzaldehyde, 3,4,5-trimethoxy-, [4,6-bis[(4-methylphenyl)amino]-1,3,5-triazin-2-yl]hydrazone

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Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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

Density:	1.2±0.1 g/cm³
Boiling Point:	692.5±65.0 °C at 760 mmHg
Vapour Pressure:	0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization:	101.5±3.0 kJ/mol
Flash Point:	372.6±34.3 °C
Index of Refraction:	1.624
Molar Refractivity:	141.4±0.5 cm³
#H bond acceptors:	10
#H bond donors:	3
#Freely Rotating Bonds:	10
#Rule of 5 Violations:	1

ACD/LogP:	4.94
ACD/LogD (pH 5.5):	4.37
ACD/BCF (pH 5.5):	997.91
ACD/KOC (pH 5.5):	3800.58
ACD/LogD (pH 7.4):	4.74
ACD/BCF (pH 7.4):	2334.14
ACD/KOC (pH 7.4):	8889.69
Polar Surface Area:	115 Å²
Polarizability:	56.1±0.5 10^-24cm³
Surface Tension:	44.7±7.0 dyne/cm
Molar Volume:	400.7±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) =  5.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  642.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.55E-015  (Modified Grain method)
    Subcooled liquid VP: 5.51E-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):  0.006311
       log Kow used: 5.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00060056 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.13E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.906E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.92  (KowWin est)
  Log Kaw used:  -15.893  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.813
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5568
   Biowin2 (Non-Linear Model)     :   0.0033
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2554  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9470  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2304
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1672
 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):  7.35E-010 Pa (5.51E-012 mm Hg)
  Log Koa (Koawin est  ): 21.813
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.08E+003 
       Octanol/air (Koa) model:  1.6E+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 = 204.7008 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.627 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    :  2.293E+007
      Log Koc:  7.360 

 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 = 3.540 (BCF = 3468)
       log Kow used: 5.92 (estimated)

 Volatilization from Water:
    Henry LC:  3.13E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.181E+014  hours   (1.742E+013 days)
    Half-Life from Model Lake : 4.561E+015  hours   (1.9E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              91.78  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.01  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       1.08e-006       1.25         1000       
   Water     1.29            4.32e+003    1000       
   Soil      62              8.64e+003    1000       
   Sediment  36.7            3.89e+004    0          
     Persistence Time: 1.27e+004 hr

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N,N'-Bis(4-methylphenyl)-6-[(2E)-2-(3,4,5-trimethoxybenzylidene)hydrazino]-1,3,5-triazine-2,4-diamine

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