ChemSpider 2D Image | MFCD03089091 | C23H20N6O

MFCD03089091

  • Molecular FormulaC23H20N6O
  • Average mass396.444 Da
  • Monoisotopic mass396.169861 Da
  • ChemSpider ID7920880

  • 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, 8-[[(1E)-9-anthracenylmethylene]amino]-6-(1,1-dimethylethyl)- [ACD/Index Name]
8-[(E)-(9-Anthrylmethylen)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)-(9-Anthrylmethylene)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)-(9-Anthrylméthylène)amino]-6-(2-méthyl-2-propanyl)[1,2,4]triazolo[4,3-b][1,2,4]triazin-7(8H)-one [French] [ACD/IUPAC Name]
8-{[(E)-9-Anthrylmethylene]amino}-6-tert-butyl[1,2,4]triazolo[4,3-b][1,2,4]triazin-7(8H)-one
8-{[(E)-9-ANTHRYLMETHYLIDENE]AMINO}-6-TERT-BUTYL[1,2,4]TRIAZOLO[4,3-B][1,2,4]TRIAZIN-7(8H)-ONE
MFCD03089091
(E)-8-((anthracen-9-ylmethylene)amino)-6-(tert-butyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7(8H)-one
538338-15-7 [RN]
8-((1E)-2-(9-anthryl)-1-azavinyl)-6-(tert-butyl)-1,2,4-triazolo[4,3-b]1,2,4-triazin-7-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 615.1±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.3±3.0 kJ/mol
    Flash Point: 325.8±26.8 °C
    Index of Refraction: 1.705
    Molar Refractivity: 116.8±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.77
    ACD/LogD (pH 5.5): 4.13
    ACD/BCF (pH 5.5): 802.63
    ACD/KOC (pH 5.5): 4166.53
    ACD/LogD (pH 7.4): 4.13
    ACD/BCF (pH 7.4): 808.30
    ACD/KOC (pH 7.4): 4195.95
    Polar Surface Area: 76 Å2
    Polarizability: 46.3±0.5 10-24cm3
    Surface Tension: 53.8±7.0 dyne/cm
    Molar Volume: 300.5±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) =  4.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  597.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.36E-013  (Modified Grain method)
    Subcooled liquid VP: 8.35E-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):  0.05996
       log Kow used: 4.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16539 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.02E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.053E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.24  (KowWin est)
  Log Kaw used:  -10.609  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.849
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3749
   Biowin2 (Non-Linear Model)     :   0.0128
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1109  (months      )
   Biowin4 (Primary Survey Model) :   3.1223  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3260
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6581
 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):  1.11E-008 Pa (8.35E-011 mm Hg)
  Log Koa (Koawin est  ): 14.849
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  269 
       Octanol/air (Koa) model:  173 
   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 =  97.9773 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.310 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    :  5.114E+006
      Log Koc:  6.709 

 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 = 2.564 (BCF = 366.5)
       log Kow used: 4.24 (estimated)

 Volatilization from Water:
    Henry LC:  6.02E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.936E+009  hours   (8.069E+007 days)
    Half-Life from Model Lake : 2.113E+010  hours   (8.802E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              42.05  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.63  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       0.0276          2.62         1000       
   Water     9.99            1.44e+003    1000       
   Soil      84.6            2.88e+003    1000       
   Sediment  5.35            1.3e+004     0          
     Persistence Time: 2.32e+003 hr

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