ChemSpider 2D Image | 3,3'-[(1E,2E)-1,2-Hydrazinediylidenedi(E)methylylidene]bis(2-methyl-1H-indole) | C20H18N4

3,3'-[(1E,2E)-1,2-Hydrazinediylidenedi(E)methylylidene]bis(2-methyl-1H-indole)

  • Molecular FormulaC20H18N4
  • Average mass314.384 Da
  • Monoisotopic mass314.153137 Da
  • ChemSpider ID12548105

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Indole-3-carboxaldehyde, 2-methyl-, 2-[(1E)-(2-methyl-1H-indol-3-yl)methylene]hydrazone [ACD/Index Name]
3,3'-[(1E,2E)-1,2-Hydrazindiylidendi(E)methylyliden]bis(2-methyl-1H-indol) [German] [ACD/IUPAC Name]
3,3'-[(1E,2E)-1,2-Hydrazinediylidenedi(E)methylylidene]bis(2-methyl-1H-indole) [ACD/IUPAC Name]
3,3'-[(1E,2E)-1,2-Hydrazinediylidènedi(E)méthylylidène]bis(2-méthyl-1H-indole) [French] [ACD/IUPAC Name]
(1E,2E)-1,2-bis((2-methyl-1H-indol-3-yl)methylene)hydrazine
(1E,3E)-1,4-bis(2-methylindol-3-yl)-2,3-diazabuta-1,3-diene
2-methyl-1H-indole-3-carbaldehyde [(1E)-(2-methyl-1H-indol-3-yl)methylene]hydrazone
2-methyl-1H-indole-3-carbaldehyde [(2-methyl-1H-indol-3-yl)methylene]hydrazone
2-methyl-1H-indole-3-carbaldehyde N-[(E)-(2-methyl-1H-indol-3-yl)methylidene]hydrazone
2-METHYL-3-[(1E)-[(E)-2-[(2-METHYL-1H-INDOL-3-YL)METHYLIDENE]HYDRAZIN-1-YLIDENE]METHYL]-1H-INDOLE
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 560.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 81.2±3.0 kJ/mol
    Flash Point: 292.9±30.1 °C
    Index of Refraction: 1.671
    Molar Refractivity: 96.4±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.78
    ACD/LogD (pH 5.5): 3.62
    ACD/BCF (pH 5.5): 147.43
    ACD/KOC (pH 5.5): 478.07
    ACD/LogD (pH 7.4): 4.90
    ACD/BCF (pH 7.4): 2855.78
    ACD/KOC (pH 7.4): 9260.66
    Polar Surface Area: 56 Å2
    Polarizability: 38.2±0.5 10-24cm3
    Surface Tension: 46.2±7.0 dyne/cm
    Molar Volume: 257.6±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) =  5.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.66E-010  (Modified Grain method)
    Subcooled liquid VP: 3.45E-008 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):  0.01072
       log Kow used: 5.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.012404 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.412E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.70  (KowWin est)
  Log Kaw used:  -10.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.985
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7072
   Biowin2 (Non-Linear Model)     :   0.4252
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3547  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2571  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0940
   Biowin6 (MITI Non-Linear Model):   0.0115
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6047
 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):  4.6E-006 Pa (3.45E-008 mm Hg)
  Log Koa (Koawin est  ): 15.985
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.652 
       Octanol/air (Koa) model:  2.37E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.959 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.1520 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.629 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.316E+006
      Log Koc:  6.864 

 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 = 3.686 (BCF = 4852)
       log Kow used: 5.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.174E+008  hours   (3.406E+007 days)
    Half-Life from Model Lake : 8.917E+009  hours   (3.716E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              90.34  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.58  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       0.00021         1.26         1000       
   Water     4.46            900          1000       
   Soil      54.5            1.8e+003     1000       
   Sediment  41              8.1e+003     0          
     Persistence Time: 3e+003 hr

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