ChemSpider 2D Image | 4-[(Benzo[1,3]dioxol-5-ylmethylene)-amino]-3-methyl-6-phenyl-4H-[1,2,4]triazin-5-one | C18H14N4O3

4-[(Benzo[1,3]dioxol-5-ylmethylene)-amino]-3-methyl-6-phenyl-4H-[1,2,4]triazin-5-one

  • Molecular FormulaC18H14N4O3
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5269405

  • Double-bond stereo - Double-bond stereo

More details:

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

1,2,4-Triazin-5(4H)-one, 4-[[(1E)-1,3-benzodioxol-5-ylmethylene]amino]-3-methyl-6-phenyl- [ACD/Index Name]
4-[(Benzo[1,3]dioxol-5-ylmethylene)-amino]-3-methyl-6-phenyl-4H-[1,2,4]triazin-5-one
4-[(E)-(1,3-Benzodioxol-5-ylmethylen)amino]-3-methyl-6-phenyl-1,2,4-triazin-5(4H)-on [German] [ACD/IUPAC Name]
4-[(E)-(1,3-Benzodioxol-5-ylmethylene)amino]-3-methyl-6-phenyl-1,2,4-triazin-5(4H)-one [ACD/IUPAC Name]
4-[(E)-(1,3-Benzodioxol-5-ylméthylène)amino]-3-méthyl-6-phényl-1,2,4-triazin-5(4H)-one [French] [ACD/IUPAC Name]
4-{[(E)-1,3-Benzodioxol-5-ylmethylene]amino}-3-methyl-6-phenyl-1,2,4-triazin-5(4H)-one
4-((1E)-2-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-1-azavinyl)-3-methyl-6-phenyl-1,2,4-triazin-5-one
4-[(E)-[(2H-1,3-benzodioxol-5-yl)methylidene]amino]-3-methyl-6-phenyl-4,5-dihydro-1,2,4-triazin-5-one
4-{[(E)-1,3-benzodioxol-5-ylmethylidene]amino}-3-methyl-6-phenyl-1,2,4-triazin-5(4H)-one

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

A2837/0119762 [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) =  4.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-010  (Modified Grain method)
    Subcooled liquid VP: 1.44E-008 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):  1.595
       log Kow used: 4.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10348 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.51E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.475E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.31  (KowWin est)
  Log Kaw used:  -10.843  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.153
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9803
   Biowin2 (Non-Linear Model)     :   0.9896
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3661  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5245  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1841
   Biowin6 (MITI Non-Linear Model):   0.0474
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4804
 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):  1.92E-006 Pa (1.44E-008 mm Hg)
  Log Koa (Koawin est  ): 15.153
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.56 
       Octanol/air (Koa) model:  349 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.7215 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.895 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.935E+004
      Log Koc:  4.900 

 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 = 2.621 (BCF = 418.1)
       log Kow used: 4.31 (estimated)

 Volatilization from Water:
    Henry LC:  3.51E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.05E+009  hours   (1.271E+008 days)
    Half-Life from Model Lake : 3.327E+010  hours   (1.386E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              45.81  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    45.36  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       0.000221        3.79         1000       
   Water     10.4            900          1000       
   Soil      84.5            1.8e+003     1000       
   Sediment  5.07            8.1e+003     0          
     Persistence Time: 1.94e+003 hr

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