ChemSpider 2D Image | 3-[(2E)-2-(3,5-Di-tert-butyl-4-hydroxybenzylidene)hydrazino]-6-methyl-1,2,4-triazin-5(4H)-one | C19H27N5O2

3-[(2E)-2-(3,5-Di-tert-butyl-4-hydroxybenzylidene)hydrazino]-6-methyl-1,2,4-triazin-5(4H)-one

  • Molecular FormulaC19H27N5O2
  • Average mass357.450 Da
  • Monoisotopic mass357.216461 Da
  • ChemSpider ID12251947

  • Double-bond stereo - Double-bond stereo

More details:

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

3-[(2E)-2-(3,5-Di-tert-butyl-4-hydroxybenzylidene)hydrazino]-6-methyl-1,2,4-triazin-5(4H)-one
3-{(2E)-2-[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)benzyliden]hydrazino}-6-methyl-1,2,4-triazin-5(2H)-on [German] [ACD/IUPAC Name]
3-{(2E)-2-[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)benzylidene]hydrazino}-6-methyl-1,2,4-triazin-5(2H)-one [ACD/IUPAC Name]
3-{(2E)-2-[4-Hydroxy-3,5-bis(2-méthyl-2-propanyl)benzylidène]hydrazino}-6-méthyl-1,2,4-triazin-5(2H)-one [French] [ACD/IUPAC Name]
Benzaldehyde, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, 1-[2-(4,5-dihydro-6-methyl-5-oxo-1,2,4-triazin-3-yl)hydrazone] [ACD/Index Name]
(E)-3-(2-(3,5-di-tert-butyl-4-hydroxybenzylidene)hydrazinyl)-6-methyl-1,2,4-triazin-5(4H)-one
(E)-3-(2-(3,5-di-tert-butyl-4-hydroxybenzylidene)hydrazinyl)-6-methyl-1,2,4-triazin-5-ol
3-({(1E)-2-[3,5-bis(tert-butyl)-4-hydroxyphenyl]-1-azavinyl}amino)-6-methyl-4H-1,2,4-triazin-5-one
3,5-ditert-butyl-4-hydroxybenzaldehyde (6-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)hydrazone
496038-06-3 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.584
    Molar Refractivity: 101.8±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.12
    ACD/LogD (pH 5.5): 4.08
    ACD/BCF (pH 5.5): 741.05
    ACD/KOC (pH 5.5): 3939.12
    ACD/LogD (pH 7.4): 3.99
    ACD/BCF (pH 7.4): 597.31
    ACD/KOC (pH 7.4): 3175.06
    Polar Surface Area: 98 Å2
    Polarizability: 40.3±0.5 10-24cm3
    Surface Tension: 40.2±7.0 dyne/cm
    Molar Volume: 304.1±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) =  4.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  607.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.94E-015  (Modified Grain method)
    Subcooled liquid VP: 3.59E-012 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):  1.842
       log Kow used: 4.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  418.88 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.67E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.283E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.76  (KowWin est)
  Log Kaw used:  -13.962  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.722
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5355
   Biowin2 (Non-Linear Model)     :   0.1286
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9872  (months      )
   Biowin4 (Primary Survey Model) :   3.2703  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0157
   Biowin6 (MITI Non-Linear Model):   0.0068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0343
 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):  4.79E-010 Pa (3.59E-012 mm Hg)
  Log Koa (Koawin est  ): 18.722
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.27E+003 
       Octanol/air (Koa) model:  1.29E+006 
   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 =  87.5716 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.466 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  7.708E+005
      Log Koc:  5.887 

 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 = 2.512 (BCF = 325.2)
       log Kow used: 4.76 (estimated)

 Volatilization from Water:
    Henry LC:  2.67E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.146E+012  hours   (1.727E+011 days)
    Half-Life from Model Lake : 4.523E+013  hours   (1.884E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              68.67  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    68.06  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       0.000496        2.93         1000       
   Water     7.02            1.44e+003    1000       
   Soil      80.4            2.88e+003    1000       
   Sediment  12.6            1.3e+004     0          
     Persistence Time: 3.25e+003 hr

    Click to predict properties on the Chemicalize site


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