ChemSpider 2D Image | 3-[(2E)-2-(4-Methoxybenzylidene)hydrazino]-6-phenyl-1,2,4-triazin-5(2H)-one | C17H15N5O2

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

  • Molecular FormulaC17H15N5O2
  • Average mass321.333 Da
  • Monoisotopic mass321.122589 Da
  • ChemSpider ID7841928
  • 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]-6-phenyl-1,2,4-triazin-5(2H)-on [German] [ACD/IUPAC Name]
3-[(2E)-2-(4-Methoxybenzylidene)hydrazino]-6-phenyl-1,2,4-triazin-5(2H)-one [ACD/IUPAC Name]
3-[(2E)-2-(4-Méthoxybenzylidène)hydrazino]-6-phényl-1,2,4-triazin-5(2H)-one [French] [ACD/IUPAC Name]
Benzaldehyde, 4-methoxy-, 1-[2-(2,5-dihydro-5-oxo-6-phenyl-1,2,4-triazin-3-yl)hydrazone] [ACD/Index Name]
3-[(2E)-2-(4-methoxybenzylidene)hydrazinyl]-6-phenyl-1,2,4-triazin-5(4H)-one
3-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-6-phenyl-2H-1,2,4-triazin-5-one
3-[(E)-2-[(4-methoxyphenyl)methylidene]hydrazin-1-yl]-6-phenyl-4,5-dihydro-1,2,4-triazin-5-one
3-{[(1E)-2-(4-methoxyphenyl)-1-azavinyl]amino}-6-phenyl-4H-1,2,4-triazin-5-one
4-methoxybenzaldehyde (5-oxo-6-phenyl-4,5-dihydro-1,2,4-triazin-3-yl)hydrazone

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 478.1±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.2±3.0 kJ/mol
Flash Point: 243.0±29.3 °C
Index of Refraction: 1.654
Molar Refractivity: 90.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.87
ACD/LogD (pH 5.5): 1.87
ACD/BCF (pH 5.5): 15.55
ACD/KOC (pH 5.5): 247.80
ACD/LogD (pH 7.4): 1.73
ACD/BCF (pH 7.4): 11.27
ACD/KOC (pH 7.4): 179.49
Polar Surface Area: 87 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 51.6±7.0 dyne/cm
Molar Volume: 247.2±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) =  1.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  611.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.98E-014  (Modified Grain method)
    Subcooled liquid VP: 3.79E-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):  183.8
       log Kow used: 1.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4858.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.066E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.99  (KowWin est)
  Log Kaw used:  -13.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.235
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8546
   Biowin2 (Non-Linear Model)     :   0.9237
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4529  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4661  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0160
   Biowin6 (MITI Non-Linear Model):   0.0169
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3269
 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):  5.05E-009 Pa (3.79E-011 mm Hg)
  Log Koa (Koawin est  ): 15.235
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  594 
       Octanol/air (Koa) model:  422 
   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 = 158.9427 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.808 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    :  9.639E+005
      Log Koc:  5.984 

 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 = 0.832 (BCF = 6.796)
       log Kow used: 1.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.551E+011  hours   (3.146E+010 days)
    Half-Life from Model Lake : 8.237E+012  hours   (3.432E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.24  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.14  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       0.000571        1.61         1000       
   Water     23.3            900          1000       
   Soil      76.6            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 1.41e+003 hr




                    

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