ChemSpider 2D Image | 3-[(2E)-2-(2,5-Dimethoxybenzylidene)hydrazino]-6-methyl-1,2,4-triazin-5-ol | C13H15N5O3

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

  • Molecular FormulaC13H15N5O3
  • Average mass289.290 Da
  • Monoisotopic mass289.117493 Da
  • ChemSpider ID7841556

  • Double-bond stereo - Double-bond stereo

More details:

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

3-[(2E)-2-(2,5-Dimethoxybenzyliden)hydrazino]-6-methyl-1,2,4-triazin-5(2H)-on [German] [ACD/IUPAC Name]
3-[(2E)-2-(2,5-Dimethoxybenzylidene)hydrazino]-6-methyl-1,2,4-triazin-5(2H)-one [ACD/IUPAC Name]
3-[(2E)-2-(2,5-Diméthoxybenzylidène)hydrazino]-6-méthyl-1,2,4-triazin-5(2H)-one [French] [ACD/IUPAC Name]
3-[(2E)-2-(2,5-Dimethoxybenzylidene)hydrazino]-6-methyl-1,2,4-triazin-5(4H)-one
3-[(2E)-2-(2,5-Dimethoxybenzylidene)hydrazino]-6-methyl-1,2,4-triazin-5-ol
Benzaldehyde, 2,5-dimethoxy-, 1-[2-(2,5-dihydro-6-methyl-5-oxo-1,2,4-triazin-3-yl)hydrazone] [ACD/Index Name]
Benzaldehyde, 2,5-dimethoxy-, 1-[2-(4,5-dihydro-6-methyl-5-oxo-1,2,4-triazin-3-yl)hydrazone]
benzaldehyde, 2,5-dimethoxy-, 2-(5-hydroxy-6-methyl-1,2,4-triazin-3-yl)hydrazone
2,5-dimethoxybenzaldehyde (6-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)hydrazone
290839-39-3 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 451.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.0±3.0 kJ/mol
    Flash Point: 226.7±31.5 °C
    Index of Refraction: 1.618
    Molar Refractivity: 75.7±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: -0.15
    ACD/LogD (pH 5.5): 0.54
    ACD/BCF (pH 5.5): 1.51
    ACD/KOC (pH 5.5): 46.81
    ACD/LogD (pH 7.4): 0.49
    ACD/BCF (pH 7.4): 1.36
    ACD/KOC (pH 7.4): 41.96
    Polar Surface Area: 97 Å2
    Polarizability: 30.0±0.5 10-24cm3
    Surface Tension: 47.4±7.0 dyne/cm
    Molar Volume: 216.1±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) =  0.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.2E-012  (Modified Grain method)
    Subcooled liquid VP: 7.07E-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):  2642
       log Kow used: 0.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6275e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.611E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.85  (KowWin est)
  Log Kaw used:  -13.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.108
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8736
   Biowin2 (Non-Linear Model)     :   0.9676
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4436  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5846  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2581
   Biowin6 (MITI Non-Linear Model):   0.0759
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7002
 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):  9.43E-008 Pa (7.07E-010 mm Hg)
  Log Koa (Koawin est  ): 14.108
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  31.8 
       Octanol/air (Koa) model:  31.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 174.2602 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.737 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    :  3.003E+004
      Log Koc:  4.478 

 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: 0.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.377E+011  hours   (3.074E+010 days)
    Half-Life from Model Lake : 8.047E+012  hours   (3.353E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       3.61e-005       1.47         1000       
   Water     42.1            900          1000       
   Soil      57.8            1.8e+003     1000       
   Sediment  0.0866          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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