ChemSpider 2D Image | 3-[(2Z)-2-(3-Methylbenzylidene)hydrazino]-6-phenyl-1,2,4-triazin-5(2H)-one | C17H15N5O

3-[(2Z)-2-(3-Methylbenzylidene)hydrazino]-6-phenyl-1,2,4-triazin-5(2H)-one

  • Molecular FormulaC17H15N5O
  • Average mass305.334 Da
  • Monoisotopic mass305.127655 Da
  • ChemSpider ID4504005

  • Double-bond stereo - Double-bond stereo

More details:

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

3-[(2Z)-2-(3-Methylbenzyliden)hydrazino]-6-phenyl-1,2,4-triazin-5(2H)-on [German] [ACD/IUPAC Name]
3-[(2Z)-2-(3-Methylbenzylidene)hydrazino]-6-phenyl-1,2,4-triazin-5(2H)-one [ACD/IUPAC Name]
3-[(2Z)-2-(3-Méthylbenzylidène)hydrazino]-6-phényl-1,2,4-triazin-5(2H)-one [French] [ACD/IUPAC Name]
3-[(2Z)-2-(3-Methylbenzylidene)hydrazino]-6-phenyl-1,2,4-triazin-5(4H)-one
Benzaldehyde, 3-methyl-, 1-[2-(2,5-dihydro-5-oxo-6-phenyl-1,2,4-triazin-3-yl)hydrazone] [ACD/Index Name]
Benzaldehyde, 3-methyl-, 1-[2-(4,5-dihydro-5-oxo-6-phenyl-1,2,4-triazin-3-yl)hydrazone] [ACD/Index Name]
3-[(2Z)-2-(3-methylbenzylidene)hydrazinyl]-6-phenyl-1,2,4-triazin-5(4H)-one
3-[(2Z)-2-[(3-methylphenyl)methylidene]hydrazinyl]-6-phenyl-2H-1,2,4-triazin-5-one
3-[(Z)-2-[(3-methylphenyl)methylidene]hydrazin-1-yl]-6-phenyl-4,5-dihydro-1,2,4-triazin-5-one
3-{[(1Z)-2-(3-methylphenyl)-1-azavinyl]amino}-6-phenyl-4H-1,2,4-triazin-5-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0041952.P001 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 466.3±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.8±3.0 kJ/mol
    Flash Point: 235.8±26.8 °C
    Index of Refraction: 1.663
    Molar Refractivity: 89.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.20
    ACD/LogD (pH 5.5): 2.22
    ACD/BCF (pH 5.5): 28.57
    ACD/KOC (pH 5.5): 383.05
    ACD/LogD (pH 7.4): 2.10
    ACD/BCF (pH 7.4): 21.47
    ACD/KOC (pH 7.4): 287.80
    Polar Surface Area: 78 Å2
    Polarizability: 35.4±0.5 10-24cm3
    Surface Tension: 51.0±7.0 dyne/cm
    Molar Volume: 240.7±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) =  2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  599.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18E-013  (Modified Grain method)
    Subcooled liquid VP: 7.82E-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):  91.25
       log Kow used: 2.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2926.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.58E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.598E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.46  (KowWin est)
  Log Kaw used:  -11.977  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.437
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7849
   Biowin2 (Non-Linear Model)     :   0.7406
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4716  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3436  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0906
   Biowin6 (MITI Non-Linear Model):   0.0096
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1433
 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):  1.04E-008 Pa (7.82E-011 mm Hg)
  Log Koa (Koawin est  ): 14.437
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  288 
       Octanol/air (Koa) model:  67.1 
   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 = 144.4482 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.889 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    :  2.193E+006
      Log Koc:  6.341 

 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 = 1.191 (BCF = 15.54)
       log Kow used: 2.46 (estimated)

 Volatilization from Water:
    Henry LC:  2.58E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.965E+010  hours   (1.652E+009 days)
    Half-Life from Model Lake : 4.326E+011  hours   (1.802E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.99  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.89  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       0.0041          1.78         1000       
   Water     16.8            900          1000       
   Soil      83.1            1.8e+003     1000       
   Sediment  0.128           8.1e+003     0          
     Persistence Time: 1.58e+003 hr

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