ChemSpider 2D Image | 3-[(2E)-2-(3,4-Dimethoxybenzylidene)hydrazino]-5H-[1,2,4]triazino[5,6-b]indole | C18H16N6O2

3-[(2E)-2-(3,4-Dimethoxybenzylidene)hydrazino]-5H-[1,2,4]triazino[5,6-b]indole

  • Molecular FormulaC18H16N6O2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5264292

  • Double-bond stereo - Double-bond stereo

More details:

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

3-[(2E)-2-(3,4-Dimethoxybenzyliden)hydrazino]-5H-[1,2,4]triazino[5,6-b]indol [German] [ACD/IUPAC Name]
3-[(2E)-2-(3,4-Dimethoxybenzylidene)hydrazino]-5H-[1,2,4]triazino[5,6-b]indole [ACD/IUPAC Name]
3-[(2E)-2-(3,4-Diméthoxybenzylidène)hydrazino]-5H-[1,2,4]triazino[5,6-b]indole [French] [ACD/IUPAC Name]
Benzaldehyde, 3,4-dimethoxy-, 2-(5H-1,2,4-triazino[5,6-b]indol-3-yl)hydrazone [ACD/Index Name]
(3E)-3-[(2E)-(3,4-dimethoxybenzylidene)hydrazinylidene]-4,5-dihydro-3H-[1,2,4]triazino[5,6-b]indole
(E)-1-[(3,4-dimethoxyphenyl)methylidene]-2-{5H-[1,2,4]triazino[5,6-b]indol-3-yl}hydrazine
[(1E)-2-(3,4-dimethoxyphenyl)-1-azavinyl]-1,2,4-triazino[5,6-b]indol-3-ylamine
3,4-dimethoxybenzaldehyde 5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazone
3-[(2E)-2-(3,4-dimethoxybenzylidene)hydrazinyl]-5H-[1,2,4]triazino[5,6-b]indole
321680-97-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00478106 [DBID]

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

    No predicted properties have been calculated for this compound.

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.72E-012  (Modified Grain method)
    Subcooled liquid VP: 6.2E-010 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):  68.31
       log Kow used: 1.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  118.13 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.825E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.00  (KowWin est)
  Log Kaw used:  -12.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.131
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8455
   Biowin2 (Non-Linear Model)     :   0.9281
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3131  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4994  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1148
   Biowin6 (MITI Non-Linear Model):   0.0231
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3980
 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):  8.27E-008 Pa (6.2E-010 mm Hg)
  Log Koa (Koawin est  ): 13.131
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  36.3 
       Octanol/air (Koa) model:  3.32 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 247.7298 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.518 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.356E+006
      Log Koc:  6.132 

 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 = 0.073 (BCF = 1.183)
       log Kow used: 1.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.037E+010  hours   (2.516E+009 days)
    Half-Life from Model Lake : 6.586E+011  hours   (2.744E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.000541        1.04         1000       
   Water     40.7            900          1000       
   Soil      59.2            1.8e+003     1000       
   Sediment  0.0859          8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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