ChemSpider 2D Image | INDOLE-3-ALDEHYDE AZINE | C18H14N4

INDOLE-3-ALDEHYDE AZINE

  • Molecular FormulaC18H14N4
  • Average mass286.331 Da
  • Monoisotopic mass286.121857 Da
  • ChemSpider ID12031216

  • Double-bond stereo - Double-bond stereo

More details:

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

1,2-Bis((1H-indol-3-yl)methylene)hydrazine
1233-49-4 [RN]
1H-Indole-3-carboxaldehyde, 2-[(1E)-1H-indol-3-ylmethylene]hydrazone [ACD/Index Name]
3,3'-[(1E,2E)-1,2-Hydrazindiylidendi(E)methylyliden]bis(1H-indol) [German] [ACD/IUPAC Name]
3,3'-[(1E,2E)-1,2-Hydrazinediylidenedi(E)methylylidene]bis(1H-indole) [ACD/IUPAC Name]
3,3'-[(1E,2E)-1,2-Hydrazinediylidènedi(E)méthylylidène]bis(1H-indole) [French] [ACD/IUPAC Name]
INDOLE-3-ALDEHYDE AZINE
(1E,2E)-1,2-bis((1H-indol-3-yl)methylene)hydrazine
1131164-30-1 [RN]
1H-indole-3-carbaldehyde (1H-indol-3-ylmethylene)hydrazone
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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: 549.7±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.9±3.0 kJ/mol
    Flash Point: 286.2±26.8 °C
    Index of Refraction: 1.697
    Molar Refractivity: 87.5±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.86
    ACD/LogD (pH 5.5): 2.68
    ACD/BCF (pH 5.5): 29.80
    ACD/KOC (pH 5.5): 158.85
    ACD/LogD (pH 7.4): 3.93
    ACD/BCF (pH 7.4): 529.34
    ACD/KOC (pH 7.4): 2821.82
    Polar Surface Area: 56 Å2
    Polarizability: 34.7±0.5 10-24cm3
    Surface Tension: 51.7±7.0 dyne/cm
    Molar Volume: 227.1±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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.38E-009  (Modified Grain method)
    Subcooled liquid VP: 1.32E-007 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):  0.1345
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12697 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.667E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -10.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.971
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6112
   Biowin2 (Non-Linear Model)     :   0.2578
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5664  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4346  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0770
   Biowin6 (MITI Non-Linear Model):   0.0177
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0520
 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):  1.76E-005 Pa (1.32E-007 mm Hg)
  Log Koa (Koawin est  ): 14.971
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.17 
       Octanol/air (Koa) model:  230 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.86 
       Mackay model           :  0.932 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.8800 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): 0.896 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.676E+006
      Log Koc:  6.428 

 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 = 2.843 (BCF = 696.8)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.526E+008  hours   (3.969E+007 days)
    Half-Life from Model Lake : 1.039E+010  hours   (4.33E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              61.17  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.61  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       6.69e-005       1.26         1000       
   Water     9.73            900          1000       
   Soil      81.1            1.8e+003     1000       
   Sediment  9.16            8.1e+003     0          
     Persistence Time: 2.02e+003 hr

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