ChemSpider 2D Image | N'-{(E)-[1-(Cyanomethyl)-1H-indol-3-yl]methylene}naphtho[2,1-b]furan-2-carbohydrazide | C24H16N4O2

N'-{(E)-[1-(Cyanomethyl)-1H-indol-3-yl]methylene}naphtho[2,1-b]furan-2-carbohydrazide

  • Molecular FormulaC24H16N4O2
  • Average mass392.409 Da
  • Monoisotopic mass392.127319 Da
  • ChemSpider ID7840355

  • Double-bond stereo - Double-bond stereo

More details:

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

N'-{(E)-[1-(Cyanmethyl)-1H-indol-3-yl]methylen}naphtho[2,1-b]furan-2-carbohydrazid [German] [ACD/IUPAC Name]
N'-{(E)-[1-(Cyanomethyl)-1H-indol-3-yl]methylene}naphtho[2,1-b]furan-2-carbohydrazide [ACD/IUPAC Name]
N'-{(E)-[1-(Cyanométhyl)-1H-indol-3-yl]méthylène}naphto[2,1-b]furane-2-carbohydrazide [French] [ACD/IUPAC Name]
Naphtho[2,1-b]furan-2-carboxylic acid, 2-[(1E)-[1-(cyanomethyl)-1H-indol-3-yl]methylene]hydrazide [ACD/Index Name]
371210-55-8 [RN]
N-[(E)-[1-(cyanomethyl)indol-3-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide
N'-{(E)-[1-(cyanomethyl)-1H-indol-3-yl]methylidene}naphtho[2,1-b]furan-2-carbohydrazide

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.699
    Molar Refractivity: 114.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.45
    ACD/LogD (pH 5.5): 3.74
    ACD/BCF (pH 5.5): 407.73
    ACD/KOC (pH 5.5): 2571.02
    ACD/LogD (pH 7.4): 3.74
    ACD/BCF (pH 7.4): 407.67
    ACD/KOC (pH 7.4): 2570.69
    Polar Surface Area: 83 Å2
    Polarizability: 45.4±0.5 10-24cm3
    Surface Tension: 56.1±7.0 dyne/cm
    Molar Volume: 296.9±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) =  3.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  659.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.41E-015  (Modified Grain method)
    Subcooled liquid VP: 1.96E-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):  0.06903
       log Kow used: 3.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.29385 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.62E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.803E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.89  (KowWin est)
  Log Kaw used:  -15.568  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.458
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8677
   Biowin2 (Non-Linear Model)     :   0.8890
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2496  (months      )
   Biowin4 (Primary Survey Model) :   3.2164  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2454
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2500
 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):  2.61E-010 Pa (1.96E-012 mm Hg)
  Log Koa (Koawin est  ): 19.458
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15E+004 
       Octanol/air (Koa) model:  7.05E+006 
   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 = 372.9772 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.648 Min
   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    :  3.462E+006
      Log Koc:  6.539 

 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 = 2.292 (BCF = 196.1)
       log Kow used: 3.89 (estimated)

 Volatilization from Water:
    Henry LC:  6.62E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.752E+014  hours   (7.3E+012 days)
    Half-Life from Model Lake : 1.911E+015  hours   (7.964E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              25.31  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    25.02  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       2.95e-005       0.688        1000       
   Water     8.64            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  1.98            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

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