ChemSpider 2D Image | 3-(3,5-Dihydroxy-1,2,4-triazin-6-yl)-N'-[(E)-1H-indol-3-ylmethylene]propanehydrazide | C15H14N6O3

3-(3,5-Dihydroxy-1,2,4-triazin-6-yl)-N'-[(E)-1H-indol-3-ylmethylene]propanehydrazide

  • Molecular FormulaC15H14N6O3
  • Average mass326.310 Da
  • Monoisotopic mass326.112732 Da
  • ChemSpider ID12250676

  • Double-bond stereo - Double-bond stereo

More details:

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

1,2,4-Triazine-6-propanoic acid, 2,3,4,5-tetrahydro-3,5-dioxo-, 2-[(1E)-1H-indol-3-ylmethylene]hydrazide [ACD/Index Name]
1,2,4-triazine-6-propanoic acid, 3,5-dihydroxy-, 2-[(1E)-1H-indol-3-ylmethylene]hydrazide
3-(3,5-Dihydroxy-1,2,4-triazin-6-yl)-N'-[(E)-1H-indol-3-ylmethylene]propanehydrazide
3-(3,5-Dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)-N'-[(E)-1H-indol-3-ylmethylen]propanhydrazid [German] [ACD/IUPAC Name]
3-(3,5-Dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)-N'-[(E)-1H-indol-3-ylmethylene]propanehydrazide [ACD/IUPAC Name]
3-(3,5-Dioxo-2,3,4,5-tétrahydro-1,2,4-triazin-6-yl)-N'-[(E)-1H-indol-3-ylméthylène]propanehydrazide [French] [ACD/IUPAC Name]
(E)-N'-((1H-indol-3-yl)methylene)-3-(3,5-dihydroxy-1,2,4-triazin-6-yl)propanehydrazide
(E)-N'-((1H-indol-3-yl)methylene)-3-(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)propanehydrazide
3-(3,5-Dihydroxy-[1,2,4]triazin-6-yl)-propionic acid (1H-indol-3-ylmethylene)-hydrazide
3-(3,5-dihydroxy-1,2,4-triazin-6-yl)-N'-[(E)-1H-indol-3-ylmethylidene]propanehydrazide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.749
    Molar Refractivity: 84.9±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 4
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.68
    ACD/LogD (pH 5.5): 1.24
    ACD/BCF (pH 5.5): 5.11
    ACD/KOC (pH 5.5): 111.64
    ACD/LogD (pH 7.4): 1.04
    ACD/BCF (pH 7.4): 3.28
    ACD/KOC (pH 7.4): 71.56
    Polar Surface Area: 128 Å2
    Polarizability: 33.7±0.5 10-24cm3
    Surface Tension: 70.6±7.0 dyne/cm
    Molar Volume: 208.6±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) =  0.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  733.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  321.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.78E-018  (Modified Grain method)
    Subcooled liquid VP: 2.16E-014 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):  3306
       log Kow used: 0.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  84.672 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.270E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.49  (KowWin est)
  Log Kaw used:  -18.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.618
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5922
   Biowin2 (Non-Linear Model)     :   0.1645
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4781  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3769  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1285
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4440
 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):  2.88E-012 Pa (2.16E-014 mm Hg)
  Log Koa (Koawin est  ): 18.618
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04E+006 
       Octanol/air (Koa) model:  1.02E+006 
   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 = 224.5078 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.572 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    :  1.833E+004
      Log Koc:  4.263 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.811E+016  hours   (2.421E+015 days)
    Half-Life from Model Lake : 6.339E+017  hours   (2.641E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       2.67e-005       1.14         1000       
   Water     44.4            900          1000       
   Soil      55.5            1.8e+003     1000       
   Sediment  0.0879          8.1e+003     0          
     Persistence Time: 1e+003 hr

    Click to predict properties on the Chemicalize site


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