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ChemSpider 2D Image | 6-[(2E)-2-(3,4-Dimethoxybenzylidene)hydrazino]-N-(4-methoxyphenyl)-N'-phenyl-1,3,5-triazine-2,4-diamine | C25H25N7O3

6-[(2E)-2-(3,4-Dimethoxybenzylidene)hydrazino]-N-(4-methoxyphenyl)-N'-phenyl-1,3,5-triazine-2,4-diamine

  • Molecular FormulaC25H25N7O3
  • Average mass471.511 Da
  • Monoisotopic mass471.201874 Da
  • ChemSpider ID7871727
  • Double-bond stereo - Double-bond stereo


More details:






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

6-[(2E)-2-(3,4-Dimethoxybenzyliden)hydrazino]-N-(4-methoxyphenyl)-N'-phenyl-1,3,5-triazin-2,4-diamin [German] [ACD/IUPAC Name]
6-[(2E)-2-(3,4-Dimethoxybenzylidene)hydrazino]-N-(4-methoxyphenyl)-N'-phenyl-1,3,5-triazine-2,4-diamine [ACD/IUPAC Name]
6-[(2E)-2-(3,4-Diméthoxybenzylidène)hydrazino]-N-(4-méthoxyphényl)-N'-phényl-1,3,5-triazine-2,4-diamine [French] [ACD/IUPAC Name]
Benzaldehyde, 3,4-dimethoxy-, 2-[4-[(4-methoxyphenyl)amino]-6-(phenylamino)-1,3,5-triazin-2-yl]hydrazone [ACD/Index Name]
[(1E)-2-(3,4-dimethoxyphenyl)-1-azavinyl]{4-[(4-methoxyphenyl)amino]-6-(phenylamino)(1,3,5-triazin-2-yl)}amine
6-[(2E)-2-(3,4-dimethoxybenzylidene)hydrazinyl]-N-(4-methoxyphenyl)-N'-phenyl-1,3,5-triazine-2,4-diamine
6-[N'-(3,4-Dimethoxy-benzylidene)-hydrazino]-N-(4-methoxy-phenyl)-N'-phenyl-[1,3,5]triazine-2,4-diamine

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

A0679/0031621 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 681.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.9±3.0 kJ/mol
Flash Point: 365.6±34.3 °C
Index of Refraction: 1.635
Molar Refractivity: 132.6±0.5 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 4.10
ACD/LogD (pH 5.5): 3.89
ACD/BCF (pH 5.5): 423.10
ACD/KOC (pH 5.5): 1988.72
ACD/LogD (pH 7.4): 4.32
ACD/BCF (pH 7.4): 1119.75
ACD/KOC (pH 7.4): 5263.18
Polar Surface Area: 115 Å2
Polarizability: 52.6±0.5 10-24cm3
Surface Tension: 47.8±7.0 dyne/cm
Molar Volume: 370.3±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) =  5.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  619.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.76E-014  (Modified Grain method)
    Subcooled liquid VP: 2.25E-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):  0.05377
       log Kow used: 5.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0063706 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.57E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.492E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.04  (KowWin est)
  Log Kaw used:  -15.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.019
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5889
   Biowin2 (Non-Linear Model)     :   0.0092
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4891  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1294  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2134
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3964
 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):  3E-009 Pa (2.25E-011 mm Hg)
  Log Koa (Koawin est  ): 21.019
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1E+003 
       Octanol/air (Koa) model:  2.56E+008 
   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 = 204.4288 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.628 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    :  8.565E+006
      Log Koc:  6.933 

 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 = 2.863 (BCF = 729)
       log Kow used: 5.04 (estimated)

 Volatilization from Water:
    Henry LC:  2.57E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.947E+014  hours   (2.061E+013 days)
    Half-Life from Model Lake : 5.397E+015  hours   (2.249E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              78.93  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.25  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       2.7e-007        1.26         1000       
   Water     2.83            4.32e+003    1000       
   Soil      82.1            8.64e+003    1000       
   Sediment  15              3.89e+004    0          
     Persistence Time: 9.57e+003 hr




                    

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