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

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

  • Molecular FormulaC19H27N5O2
  • Average mass357.450 Da
  • Monoisotopic mass357.216461 Da
  • ChemSpider ID12251928

  • Double-bond stereo - Double-bond stereo

More details:

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

5-[(2E)-2-(3,5-Di-tert-butyl-4-hydroxybenzylidene)hydrazino]-6-methyl-1,2,4-triazin-3(2H)-one
5-{(2E)-2-[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)benzyliden]hydrazino}-6-methyl-1,2,4-triazin-3(2H)-on [German] [ACD/IUPAC Name]
5-{(2E)-2-[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)benzylidene]hydrazino}-6-methyl-1,2,4-triazin-3(2H)-one [ACD/IUPAC Name]
5-{(2E)-2-[4-Hydroxy-3,5-bis(2-méthyl-2-propanyl)benzylidène]hydrazino}-6-méthyl-1,2,4-triazin-3(2H)-one [French] [ACD/IUPAC Name]
Benzaldehyde, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, 1-[2-(2,3-dihydro-6-methyl-3-oxo-1,2,4-triazin-5-yl)hydrazone] [ACD/Index Name]
(E)-5-(2-(3,5-di-tert-butyl-4-hydroxybenzylidene)hydrazinyl)-6-methyl-1,2,4-triazin-3(2H)-one
(E)-5-(2-(3,5-di-tert-butyl-4-hydroxybenzylidene)hydrazinyl)-6-methyl-1,2,4-triazin-3-ol
3,5-ditert-butyl-4-hydroxybenzaldehyde (6-methyl-3-oxo-2,3-dihydro-1,2,4-triazin-5-yl)hydrazone
5-({(1E)-2-[3,5-bis(tert-butyl)-4-hydroxyphenyl]-1-azavinyl}amino)-6-methyl-2H-1,2,4-triazin-3-one
515116-29-7 [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): 3.56
    ACD/BCF (pH 5.5): 298.97
    ACD/KOC (pH 5.5): 2058.67
    ACD/LogD (pH 7.4): 3.55
    ACD/BCF (pH 7.4): 290.90
    ACD/KOC (pH 7.4): 2003.14
    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) =  3.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.96E-013  (Modified Grain method)
    Subcooled liquid VP: 1.34E-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):  11.69
       log Kow used: 3.82 (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 :   5.64E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.800E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.82  (KowWin est)
  Log Kaw used:  -12.637  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.457
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3253
   Biowin2 (Non-Linear Model)     :   0.0099
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0414  (months      )
   Biowin4 (Primary Survey Model) :   3.0648  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1423
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4664
 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):  1.79E-008 Pa (1.34E-010 mm Hg)
  Log Koa (Koawin est  ): 16.457
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  168 
       Octanol/air (Koa) model:  7.03E+003 
   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 =  82.7085 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.552 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    :  6.642E+006
      Log Koc:  6.822 

 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 = 1.788 (BCF = 61.43)
       log Kow used: 3.82 (estimated)

 Volatilization from Water:
    Henry LC:  5.64E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.963E+011  hours   (8.178E+009 days)
    Half-Life from Model Lake : 2.141E+012  hours   (8.921E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              22.57  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.31  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       0.000277        3.1          1000       
   Water     8.74            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.68            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement