ChemSpider 2D Image | 5-[(2E)-2-(4-Hydroxy-3-methoxybenzylidene)hydrazino]-6-methyl-1,2,4-triazin-3-ol | C12H13N5O3

5-[(2E)-2-(4-Hydroxy-3-methoxybenzylidene)hydrazino]-6-methyl-1,2,4-triazin-3-ol

  • Molecular FormulaC12H13N5O3
  • Average mass275.263 Da
  • Monoisotopic mass275.101837 Da
  • ChemSpider ID12250788

  • Double-bond stereo - Double-bond stereo

More details:

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

5-[(2E)-2-(4-Hydroxy-3-methoxybenzyliden)hydrazino]-6-methyl-1,2,4-triazin-3(2H)-on [German] [ACD/IUPAC Name]
5-[(2E)-2-(4-Hydroxy-3-methoxybenzylidene)hydrazino]-6-methyl-1,2,4-triazin-3(2H)-one [ACD/IUPAC Name]
5-[(2E)-2-(4-Hydroxy-3-méthoxybenzylidène)hydrazino]-6-méthyl-1,2,4-triazin-3(2H)-one [French] [ACD/IUPAC Name]
5-[(2E)-2-(4-Hydroxy-3-methoxybenzylidene)hydrazino]-6-methyl-1,2,4-triazin-3-ol [ACD/IUPAC Name]
Benzaldehyde, 4-hydroxy-3-methoxy-, 1-[2-(2,3-dihydro-6-methyl-3-oxo-1,2,4-triazin-5-yl)hydrazone] [ACD/Index Name]
(E)-5-(2-(4-hydroxy-3-methoxybenzylidene)hydrazinyl)-6-methyl-1,2,4-triazin-3-ol
307506-65-6 [RN]
5-[(2E)-2-(4-hydroxy-3-methoxybenzylidene)hydrazinyl]-6-methyl-1,2,4-triazin-3(2H)-one
5-[(2E)-2-(4-hydroxy-3-methoxybenzylidene)hydrazinyl]-6-methyl-1,2,4-triazin-3-ol
5-{[(1E)-2-(4-hydroxy-3-methoxyphenyl)-1-azavinyl]amino}-6-methyl-2H-1,2,4-tri azin-3-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.660
    Molar Refractivity: 70.7±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.38
    ACD/LogD (pH 5.5): 0.05
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 25.52
    ACD/LogD (pH 7.4): 0.04
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 24.79
    Polar Surface Area: 108 Å2
    Polarizability: 28.0±0.5 10-24cm3
    Surface Tension: 55.1±7.0 dyne/cm
    Molar Volume: 191.7±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) =  0.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.37E-011  (Modified Grain method)
    Subcooled liquid VP: 2.51E-009 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):  4549
       log Kow used: 0.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6961e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.00E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.887E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.67  (KowWin est)
  Log Kaw used:  -14.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.359
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8642
   Biowin2 (Non-Linear Model)     :   0.9052
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5891  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5674  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1684
   Biowin6 (MITI Non-Linear Model):   0.0498
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6825
 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):  3.35E-007 Pa (2.51E-009 mm Hg)
  Log Koa (Koawin est  ): 15.359
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.96 
       Octanol/air (Koa) model:  561 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.1989 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.256 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.095E+004
      Log Koc:  4.959 

 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: 0.67 (estimated)

 Volatilization from Water:
    Henry LC:  5E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.943E+013  hours   (8.095E+011 days)
    Half-Life from Model Lake : 2.119E+014  hours   (8.831E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  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       3.37e-007       2.51         1000       
   Water     43.5            900          1000       
   Soil      56.4            1.8e+003     1000       
   Sediment  0.0873          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

    Click to predict properties on the Chemicalize site


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