ChemSpider 2D Image | 3-[(2E)-2-(4-Methoxybenzylidene)hydrazino]-1,2,4-triazin-5(2H)-one | C11H11N5O2

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

  • Molecular FormulaC11H11N5O2
  • Average mass245.237 Da
  • Monoisotopic mass245.091278 Da
  • ChemSpider ID7856666
  • Double-bond stereo - Double-bond stereo


More details:






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

3-[(2E)-2-(4-Methoxybenzyliden)hydrazino]-1,2,4-triazin-5(2H)-on [German] [ACD/IUPAC Name]
3-[(2E)-2-(4-Methoxybenzylidene)hydrazino]-1,2,4-triazin-5(2H)-one [ACD/IUPAC Name]
3-[(2E)-2-(4-Méthoxybenzylidène)hydrazino]-1,2,4-triazin-5(2H)-one [French] [ACD/IUPAC Name]
3-[(2E)-2-(4-Methoxybenzylidene)hydrazino]-1,2,4-triazin-5(4H)-one
Benzaldehyde, 4-methoxy-, 1-[2-(2,5-dihydro-5-oxo-1,2,4-triazin-3-yl)hydrazone] [ACD/Index Name]
Benzaldehyde, 4-methoxy-, 1-[2-(4,5-dihydro-5-oxo-1,2,4-triazin-3-yl)hydrazone]
290835-41-5 [RN]
3-[(2E)-2-(4-methoxybenzylidene)hydrazinyl]-1,2,4-triazin-5(4H)-one
3-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-5-one
3-{[(1E)-2-(4-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

Density: 1.4±0.1 g/cm3
Boiling Point: 391.4±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.1±3.0 kJ/mol
Flash Point: 190.5±28.4 °C
Index of Refraction: 1.651
Molar Refractivity: 65.5±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.22
ACD/LogD (pH 5.5): 0.55
ACD/BCF (pH 5.5): 1.53
ACD/KOC (pH 5.5): 47.20
ACD/LogD (pH 7.4): 0.49
ACD/BCF (pH 7.4): 1.34
ACD/KOC (pH 7.4): 41.18
Polar Surface Area: 87 Å2
Polarizability: 26.0±0.5 10-24cm3
Surface Tension: 53.9±7.0 dyne/cm
Molar Volume: 179.2±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) =  -0.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.79E-011  (Modified Grain method)
    Subcooled liquid VP: 5.36E-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):  5.358e+004
       log Kow used: -0.38 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.283E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.38  (KowWin est)
  Log Kaw used:  -12.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.773
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7627
   Biowin2 (Non-Linear Model)     :   0.8550
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5991  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5710  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2137
   Biowin6 (MITI Non-Linear Model):   0.0692
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6253
 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):  7.15E-007 Pa (5.36E-009 mm Hg)
  Log Koa (Koawin est  ): 11.773
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.2 
       Octanol/air (Koa) model:  0.146 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.921 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 156.1020 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.822 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.5E+004
      Log Koc:  4.398 

 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: -0.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.331E+010  hours   (2.221E+009 days)
    Half-Life from Model Lake : 5.815E+011  hours   (2.423E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       5.94e-005       1.64         1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 976 hr




                    

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