ChemSpider 2D Image | 3-[(2E)-2-(4-Hydroxy-3-methoxybenzylidene)hydrazino]-1,2,4-triazin-5(2H)-one | C11H11N5O3

3-[(2E)-2-(4-Hydroxy-3-methoxybenzylidene)hydrazino]-1,2,4-triazin-5(2H)-one

  • Molecular FormulaC11H11N5O3
  • Average mass261.237 Da
  • Monoisotopic mass261.086182 Da
  • ChemSpider ID12105561

  • Double-bond stereo - Double-bond stereo

More details:

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

3-[(2E)-2-(4-Hydroxy-3-methoxybenzyliden)hydrazino]-1,2,4-triazin-5(2H)-on [German] [ACD/IUPAC Name]
3-[(2E)-2-(4-Hydroxy-3-methoxybenzylidene)hydrazino]-1,2,4-triazin-5(2H)-one [ACD/IUPAC Name]
3-[(2E)-2-(4-Hydroxy-3-méthoxybenzylidène)hydrazino]-1,2,4-triazin-5(2H)-one [French] [ACD/IUPAC Name]
3-[(2E)-2-(4-Hydroxy-3-methoxybenzylidene)hydrazino]-1,2,4-triazin-5(4H)-one
Benzaldehyde, 4-hydroxy-3-methoxy-, 1-[2-(2,5-dihydro-5-oxo-1,2,4-triazin-3-yl)hydrazone] [ACD/Index Name]
Benzaldehyde, 4-hydroxy-3-methoxy-, 1-[2-(4,5-dihydro-5-oxo-1,2,4-triazin-3-yl)hydrazone] [ACD/Index Name]
(E)-3-(2-(4-hydroxy-3-methoxybenzylidene)hydrazinyl)-1,2,4-triazin-5-ol
290835-45-9 [RN]
3-[(2E)-2-(4-hydroxy-3-methoxybenzylidene)hydrazinyl]-1,2,4-triazin-5(4H)-one
3-{[(1E)-2-(4-hydroxy-3-methoxyphenyl)-1-azavinyl]amino}-4H-1,2,4-triazin-5-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 445.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 73.1±3.0 kJ/mol
    Flash Point: 223.4±31.5 °C
    Index of Refraction: 1.675
    Molar Refractivity: 66.3±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.27
    ACD/LogD (pH 5.5): 0.05
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 25.46
    ACD/LogD (pH 7.4): -0.01
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 21.72
    Polar Surface Area: 108 Å2
    Polarizability: 26.3±0.5 10-24cm3
    Surface Tension: 60.1±7.0 dyne/cm
    Molar Volume: 176.5±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) =  -1.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.91E-013  (Modified Grain method)
    Subcooled liquid VP: 6.48E-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):  1.857e+005
       log Kow used: -1.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.387E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.12  (KowWin est)
  Log Kaw used:  -16.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.016
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8709
   Biowin2 (Non-Linear Model)     :   0.9210
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6201  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5876  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2222
   Biowin6 (MITI Non-Linear Model):   0.0634
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8015
 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):  8.64E-009 Pa (6.48E-011 mm Hg)
  Log Koa (Koawin est  ): 15.016
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  347 
       Octanol/air (Koa) model:  255 
   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 = 165.4867 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.776 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  4.133E+004
      Log Koc:  4.616 

 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: -1.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.287E+014  hours   (2.203E+013 days)
    Half-Life from Model Lake : 5.767E+015  hours   (2.403E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       5.55e-007       1.55         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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