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Search term: MF = 'C_{16}H_{18}N_{6}O_{2}'
ChemSpider 2D Image | 6-tert-butyl-8-[(4-methoxybenzylidene)amino][1,2,4]triazolo[4,3-b][1,2,4]triazin-7(8H)-one | C16H18N6O2

6-tert-butyl-8-[(4-methoxybenzylidene)amino][1,2,4]triazolo[4,3-b][1,2,4]triazin-7(8H)-one

  • Molecular FormulaC16H18N6O2
  • Average mass326.353 Da
  • Monoisotopic mass326.149109 Da
  • ChemSpider ID7840348

  • Double-bond stereo - Double-bond stereo

More details:

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

1,2,4-Triazolo[4,3-b][1,2,4]triazin-7(8H)-one, 6-(1,1-dimethylethyl)-8-[[(1E)-(4-methoxyphenyl)methylene]amino]- [ACD/Index Name]
6-tert-butyl-8-[(4-methoxybenzylidene)amino][1,2,4]triazolo[4,3-b][1,2,4]triazin-7(8H)-one
6-tert-Butyl-8-{[(E)-(4-methoxyphenyl)methylene]amino}[1,2,4]triazolo[4,3-b][1,2,4]triazin-7(8H)-one
8-[(E)-(4-Methoxybenzyliden)amino]-6-(2-methyl-2-propanyl)[1,2,4]triazolo[4,3-b][1,2,4]triazin-7(8H)-on [German] [ACD/IUPAC Name]
8-[(E)-(4-Methoxybenzylidene)amino]-6-(2-methyl-2-propanyl)[1,2,4]triazolo[4,3-b][1,2,4]triazin-7(8H)-one [ACD/IUPAC Name]
8-[(E)-(4-Méthoxybenzylidène)amino]-6-(2-méthyl-2-propanyl)[1,2,4]triazolo[4,3-b][1,2,4]triazin-7(8H)-one [French] [ACD/IUPAC Name]
6-tert-butyl-8-(p-anisylideneamino)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
6-tert-butyl-8-[(E)-[(4-methoxyphenyl)methylidene]amino]-7H,8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
6-tert-butyl-8-{[(E)-(4-methoxyphenyl)methylidene]amino}[1,2,4]triazolo[4,3-b][1,2,4]triazin-7(8H)-one
8-[(1E)-2-(4-methoxyphenyl)-1-azavinyl]-6-(tert-butyl)-1,2,4-triazolo[4,3-b]1,2,4-triazin-7-one

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

Density: 1.3±0.1 g/cm3
Boiling Point: 487.2±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.3±3.0 kJ/mol
Flash Point: 248.4±29.3 °C
Index of Refraction: 1.644
Molar Refractivity: 90.8±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.43
ACD/LogD (pH 5.5): 1.75
ACD/BCF (pH 5.5): 12.60
ACD/KOC (pH 5.5): 212.72
ACD/LogD (pH 7.4): 1.76
ACD/BCF (pH 7.4): 12.73
ACD/KOC (pH 7.4): 215.02
Polar Surface Area: 85 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 49.4±7.0 dyne/cm
Molar Volume: 250.7±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) =  1.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-009  (Modified Grain method)
    Subcooled liquid VP: 8.86E-008 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):  179.1
       log Kow used: 1.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  204.12 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.74E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.781E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.97  (KowWin est)
  Log Kaw used:  -9.816  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.786
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5402
   Biowin2 (Non-Linear Model)     :   0.2496
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2077  (months      )
   Biowin4 (Primary Survey Model) :   3.3006  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0370
   Biowin6 (MITI Non-Linear Model):   0.0143
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0825
 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):  1.18E-005 Pa (8.86E-008 mm Hg)
  Log Koa (Koawin est  ): 11.786
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.254 
       Octanol/air (Koa) model:  0.15 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.902 
       Mackay model           :  0.953 
       Octanol/air (Koa) model:  0.923 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.7856 E-12 cm3/molecule-sec
      Half-Life =     0.359 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.309 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.927 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.833E+004
      Log Koc:  4.452 

 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 = 0.815 (BCF = 6.536)
       log Kow used: 1.97 (estimated)

 Volatilization from Water:
    Henry LC:  3.74E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.828E+008  hours   (1.178E+007 days)
    Half-Life from Model Lake : 3.085E+009  hours   (1.285E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.22  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       0.000394        8.62         1000       
   Water     23.8            1.44e+003    1000       
   Soil      76.1            2.88e+003    1000       
   Sediment  0.0908          1.3e+004     0          
     Persistence Time: 1.86e+003 hr

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