ChemSpider 2D Image | 8-Ethyl-3-{(2E)-2-[(2-methoxy-1-naphthyl)methylene]hydrazino}-5H-[1,2,4]triazino[5,6-b]indole | C23H20N6O

8-Ethyl-3-{(2E)-2-[(2-methoxy-1-naphthyl)methylene]hydrazino}-5H-[1,2,4]triazino[5,6-b]indole

  • Molecular FormulaC23H20N6O
  • Average mass396.444 Da
  • Monoisotopic mass396.169861 Da
  • ChemSpider ID7964516

  • Double-bond stereo - Double-bond stereo

More details:

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

1-Naphthalenecarboxaldehyde, 2-methoxy-, 2-(8-ethyl-5H-1,2,4-triazino[5,6-b]indol-3-yl)hydrazone [ACD/Index Name]
8-Ethyl-3-{(2E)-2-[(2-methoxy-1-naphthyl)methylen]hydrazino}-5H-[1,2,4]triazino[5,6-b]indol [German] [ACD/IUPAC Name]
8-Ethyl-3-{(2E)-2-[(2-methoxy-1-naphthyl)methylene]hydrazino}-5H-[1,2,4]triazino[5,6-b]indole [ACD/IUPAC Name]
8-Éthyl-3-{(2E)-2-[(2-méthoxy-1-naphtyl)méthylène]hydrazino}-5H-[1,2,4]triazino[5,6-b]indole [French] [ACD/IUPAC Name]
[(1E)-2-(2-methoxynaphthyl)-1-azavinyl](8-ethyl(1,2,4-triazino[5,6-b]indol-3-yl))amine
2-methoxy-1-naphthaldehyde (8-ethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazone
8-ethyl-3-{(2E)-2-[(2-methoxynaphthalen-1-yl)methylidene]hydrazinyl}-5H-[1,2,4]triazino[5,6-b]indole
N-(6-Ethyl-9H-1,3,4,9-tetraaza-fluoren-2-yl)-N'-(2-methoxy-naphthalen-1-ylmethylene)-hydrazine

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

Density: 1.4±0.1 g/cm3
Boiling Point: 680.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.9±3.0 kJ/mol
Flash Point: 365.5±34.3 °C
Index of Refraction: 1.715
Molar Refractivity: 115.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.72
ACD/LogD (pH 5.5): 4.64
ACD/BCF (pH 5.5): 1855.40
ACD/KOC (pH 5.5): 7000.99
ACD/LogD (pH 7.4): 4.62
ACD/BCF (pH 7.4): 1770.11
ACD/KOC (pH 7.4): 6679.15
Polar Surface Area: 88 Å2
Polarizability: 45.6±0.5 10-24cm3
Surface Tension: 53.1±7.0 dyne/cm
Molar Volume: 293.0±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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  634.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-014  (Modified Grain method)
    Subcooled liquid VP: 8.99E-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):  0.1893
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.43844 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.37E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.271E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -11.748  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.398
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7454
   Biowin2 (Non-Linear Model)     :   0.5509
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1901  (months      )
   Biowin4 (Primary Survey Model) :   3.2843  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2627
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0926
 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):  1.2E-009 Pa (8.99E-012 mm Hg)
  Log Koa (Koawin est  ): 15.398
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.5E+003 
       Octanol/air (Koa) model:  614 
   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 = 203.8709 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.630 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    :  6.758E+007
      Log Koc:  7.830 

 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 = 2.114 (BCF = 130)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  4.37E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.668E+010  hours   (1.112E+009 days)
    Half-Life from Model Lake :  2.91E+011  hours   (1.213E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       0.0183          1.26         1000       
   Water     11.6            1.44e+003    1000       
   Soil      87              2.88e+003    1000       
   Sediment  1.45            1.3e+004     0          
     Persistence Time: 2.06e+003 hr

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