ChemSpider 2D Image | 3-{(E)-[(2-Nitrophenyl)hydrazono]methyl}-1H-indole | C15H12N4O2

3-{(E)-[(2-Nitrophenyl)hydrazono]methyl}-1H-indole

  • Molecular FormulaC15H12N4O2
  • Average mass280.281 Da
  • Monoisotopic mass280.096039 Da
  • ChemSpider ID12550983

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Indole-3-carboxaldehyde, 2-(2-nitrophenyl)hydrazone [ACD/Index Name]
3-{(E)-[(2-Nitrophenyl)hydrazono]methyl}-1H-indol [German] [ACD/IUPAC Name]
3-{(E)-[(2-Nitrophenyl)hydrazono]methyl}-1H-indole [ACD/IUPAC Name]
3-{(E)-[(2-Nitrophényl)hydrazono]méthyl}-1H-indole [French] [ACD/IUPAC Name]
((1E)-2-indol-3-yl-1-azavinyl)(2-nitrophenyl)amine
(E)-3-((2-(2-nitrophenyl)hydrazono)methyl)-1H-indole
1H-indole-3-carbaldehyde (2-nitrophenyl)hydrazone
1H-indole-3-carbaldehyde {2-nitrophenyl}hydrazone
1H-indole-3-carbaldehyde N-(2-nitrophenyl)hydrazone
1H-indole-3-carboxaldehyde, (2-nitrophenyl)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: 517.4±46.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.0±3.0 kJ/mol
    Flash Point: 266.7±29.0 °C
    Index of Refraction: 1.683
    Molar Refractivity: 78.8±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.41
    ACD/LogD (pH 5.5): 3.74
    ACD/BCF (pH 5.5): 407.53
    ACD/KOC (pH 5.5): 2569.66
    ACD/LogD (pH 7.4): 3.74
    ACD/BCF (pH 7.4): 407.80
    ACD/KOC (pH 7.4): 2571.35
    Polar Surface Area: 86 Å2
    Polarizability: 31.3±0.5 10-24cm3
    Surface Tension: 57.9±7.0 dyne/cm
    Molar Volume: 208.1±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) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.92E-009  (Modified Grain method)
    Subcooled liquid VP: 2.9E-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):  15.24
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.367 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.83E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.191E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (KowWin est)
  Log Kaw used:  -9.623  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.703
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3091
   Biowin2 (Non-Linear Model)     :   0.0299
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4102  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3350  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2451
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2038
 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):  3.87E-005 Pa (2.9E-007 mm Hg)
  Log Koa (Koawin est  ): 12.703
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0776 
       Octanol/air (Koa) model:  1.24 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.737 
       Mackay model           :  0.861 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.2714 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.619 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.799 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.645E+004
      Log Koc:  4.667 

 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 = 1.672 (BCF = 46.94)
       log Kow used: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  5.83E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.681E+008  hours   (7.005E+006 days)
    Half-Life from Model Lake : 1.834E+009  hours   (7.642E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               6.43  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.30  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       0.000218        1.24         1000       
   Water     12.6            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  0.343           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

    Click to predict properties on the Chemicalize site


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