ChemSpider 2D Image | 3-[(2E)-2-{[5-(3-Chlorophenyl)-2-furyl]methylene}hydrazino]-8-ethyl-4H-[1,2,4]triazino[5,6-b]indole | C22H17ClN6O

3-[(2E)-2-{[5-(3-Chlorophenyl)-2-furyl]methylene}hydrazino]-8-ethyl-4H-[1,2,4]triazino[5,6-b]indole

  • Molecular FormulaC22H17ClN6O
  • Average mass416.863 Da
  • Monoisotopic mass416.115234 Da
  • ChemSpider ID12514676

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Furancarboxaldehyde, 5-(3-chlorophenyl)-, 2-(8-ethyl-5H-1,2,4-triazino[5,6-b]indol-3-yl)hydrazone [ACD/Index Name]
3-[(2E)-2-{[5-(3-Chlorophenyl)-2-furyl]methylene}hydrazino]-8-ethyl-4H-[1,2,4]triazino[5,6-b]indole [ACD/IUPAC Name]
3-[(2E)-2-{[5-(3-Chlorophényl)-2-furyl]méthylène}hydrazino]-8-éthyl-4H-[1,2,4]triazino[5,6-b]indole [French] [ACD/IUPAC Name]
3-[(2E)-2-{[5-(3-Chlorphenyl)-2-furyl]methylen}hydrazino]-8-ethyl-4H-[1,2,4]triazino[5,6-b]indol [German] [ACD/IUPAC Name]
{(1E)-2-[5-(3-chlorophenyl)(2-furyl)]-1-azavinyl}(8-ethyl(1,2,4-triazino[5,6-b]indol-3-yl))amine
3-[(2E)-2-{[5-(3-chlorophenyl)furan-2-yl]methylidene}hydrazinyl]-8-ethyl-5H-[1,2,4]triazino[5,6-b]indole
N-[5-(3-Chloro-phenyl)-furan-2-ylmethylene]-N'-(6-ethyl-9H-1,3,4,9-tetraaza-fluoren-2-yl)-hydrazine

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

Density: 1.5±0.1 g/cm3
Boiling Point: 674.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.0±3.0 kJ/mol
Flash Point: 361.6±34.3 °C
Index of Refraction: 1.736
Molar Refractivity: 115.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.91
ACD/LogD (pH 5.5): 4.94
ACD/BCF (pH 5.5): 3060.18
ACD/KOC (pH 5.5): 9796.52
ACD/LogD (pH 7.4): 4.27
ACD/BCF (pH 7.4): 649.09
ACD/KOC (pH 7.4): 2077.94
Polar Surface Area: 92 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 57.0±7.0 dyne/cm
Molar Volume: 287.1±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) =  4.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  615.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.66E-014  (Modified Grain method)
    Subcooled liquid VP: 2.96E-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):  0.04503
       log Kow used: 4.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.68914 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.113E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.24  (KowWin est)
  Log Kaw used:  -10.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.368
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1876
   Biowin2 (Non-Linear Model)     :   0.0019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8615  (months      )
   Biowin4 (Primary Survey Model) :   2.9040  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6707
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8711
 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):  3.95E-009 Pa (2.96E-011 mm Hg)
  Log Koa (Koawin est  ): 14.368
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  760 
       Octanol/air (Koa) model:  57.3 
   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 = 203.0413 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.632 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    :  8.048E+006
      Log Koc:  6.906 

 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 = 2.562 (BCF = 364.6)
       log Kow used: 4.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.568E+008  hours   (2.737E+007 days)
    Half-Life from Model Lake : 7.165E+009  hours   (2.986E+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       0.0298          1.26         1000       
   Water     12.2            1.44e+003    1000       
   Soil      81.3            2.88e+003    1000       
   Sediment  6.52            1.3e+004     0          
     Persistence Time: 1.83e+003 hr

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