ChemSpider 2D Image | 4-{(E)-[(5-Methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazono]methyl}phenol | C17H14N6O

4-{(E)-[(5-Methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazono]methyl}phenol

  • Molecular FormulaC17H14N6O
  • Average mass318.333 Da
  • Monoisotopic mass318.122894 Da
  • ChemSpider ID18319094

  • Double-bond stereo - Double-bond stereo

More details:

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

4-{(E)-[(2E)-(5-Methyl-2,5-dihydro-3H-[1,2,4]triazino[5,6-b]indol-3-yliden)hydrazono]methyl}phenol [German] [ACD/IUPAC Name]
4-{(E)-[(2E)-(5-Methyl-2,5-dihydro-3H-[1,2,4]triazino[5,6-b]indol-3-ylidene)hydrazono]methyl}phenol [ACD/IUPAC Name]
4-{(E)-[(2E)-(5-Méthyl-2,5-dihydro-3H-[1,2,4]triazino[5,6-b]indol-3-ylidène)hydrazono]méthyl}phénol [French] [ACD/IUPAC Name]
4-{(E)-[(5-Methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazono]methyl}phenol
Benzaldehyde, 4-hydroxy-, 2-(5-methyl-5H-1,2,4-triazino[5,6-b]indol-3-yl)hydrazone [ACD/Index Name]
(E)-4-((2-(5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazono)methyl)phenol
304875-28-3 [RN]
4-{(E)-[2-(5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl}phenol
4-hydroxybenzaldehyde (5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazone

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 530.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.6±3.0 kJ/mol
    Flash Point: 274.4±32.9 °C
    Index of Refraction: 1.747
    Molar Refractivity: 90.6±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.80
    ACD/LogD (pH 5.5): 3.07
    ACD/BCF (pH 5.5): 114.83
    ACD/KOC (pH 5.5): 930.77
    ACD/LogD (pH 7.4): 3.12
    ACD/BCF (pH 7.4): 130.56
    ACD/KOC (pH 7.4): 1058.20
    Polar Surface Area: 88 Å2
    Polarizability: 35.9±0.5 10-24cm3
    Surface Tension: 60.8±7.0 dyne/cm
    Molar Volume: 222.9±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) =  1.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.42E-012  (Modified Grain method)
    Subcooled liquid VP: 7.37E-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):  152
       log Kow used: 1.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.04 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.66E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.494E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.49  (KowWin est)
  Log Kaw used:  -11.720  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.210
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5065
   Biowin2 (Non-Linear Model)     :   0.0559
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2973  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1401  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1991
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9680
 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):  9.83E-008 Pa (7.37E-010 mm Hg)
  Log Koa (Koawin est  ): 13.210
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  30.5 
       Octanol/air (Koa) model:  3.98 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.3448 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.631 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.592E+005
      Log Koc:  5.202 

 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 = 0.445 (BCF = 2.784)
       log Kow used: 1.49 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.242E+010  hours   (9.34E+008 days)
    Half-Life from Model Lake : 2.445E+011  hours   (1.019E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       0.000942        1.26         1000       
   Water     33.2            900          1000       
   Soil      66.7            1.8e+003     1000       
   Sediment  0.0834          8.1e+003     0          
     Persistence Time: 1.18e+003 hr

    Click to predict properties on the Chemicalize site


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