ChemSpider 2D Image | 8-[(E)-(1H-Benzimidazol-2-ylhydrazono)methyl]quinoline | C17H13N5

8-[(E)-(1H-Benzimidazol-2-ylhydrazono)methyl]quinoline

  • Molecular FormulaC17H13N5
  • Average mass287.319 Da
  • Monoisotopic mass287.117096 Da
  • ChemSpider ID7903505

  • Double-bond stereo - Double-bond stereo

More details:

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

8-[(E)-(1,3-Dihydro-2H-benzimidazol-2-ylidenehydrazono)methyl]quinoline
8-[(E)-(1H-Benzimidazol-2-ylhydrazono)methyl]chinolin [German] [ACD/IUPAC Name]
8-[(E)-(1H-Benzimidazol-2-ylhydrazono)méthyl]quinoléine [French] [ACD/IUPAC Name]
8-[(E)-(1H-Benzimidazol-2-ylhydrazono)methyl]quinoline [ACD/IUPAC Name]
8-quinolinecarboxaldehyde, 2-(1,3-dihydro-2H-benzimidazol-2-ylidene)hydrazone
8-Quinolinecarboxaldehyde, 2-(1H-benzimidazol-2-yl)hydrazone [ACD/Index Name]
8-[(E)-(1,3-dihydro-2H-benzimidazol-2-ylidenehydrazinylidene)methyl]quinoline
850827-60-0 [RN]
N-(1,3-Dihydro-benzoimidazol-2-ylidene)-N'-quinolin-8-ylmethylene-hydrazine
N-[(E)-quinolin-8-ylmethylideneamino]-1H-benzimidazol-2-amine

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 552.5±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.3±3.0 kJ/mol
    Flash Point: 287.9±27.9 °C
    Index of Refraction: 1.728
    Molar Refractivity: 86.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.35
    ACD/LogD (pH 5.5): 2.21
    ACD/BCF (pH 5.5): 15.32
    ACD/KOC (pH 5.5): 118.44
    ACD/LogD (pH 7.4): 3.26
    ACD/BCF (pH 7.4): 171.97
    ACD/KOC (pH 7.4): 1329.80
    Polar Surface Area: 66 Å2
    Polarizability: 34.1±0.5 10-24cm3
    Surface Tension: 56.0±7.0 dyne/cm
    Molar Volume: 215.8±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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-011  (Modified Grain method)
    Subcooled liquid VP: 2.05E-009 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):  6.909
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  682.54 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.57E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.402E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -12.836  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.426
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6108
   Biowin2 (Non-Linear Model)     :   0.2551
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5642  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4332  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0702
   Biowin6 (MITI Non-Linear Model):   0.0133
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0851
 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):  2.73E-007 Pa (2.05E-009 mm Hg)
  Log Koa (Koawin est  ): 15.426
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11 
       Octanol/air (Koa) model:  655 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.9400 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.842E+005
      Log Koc:  5.454 

 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 = 1.296 (BCF = 19.75)
       log Kow used: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  3.57E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.78E+011  hours   (1.158E+010 days)
    Half-Life from Model Lake : 3.033E+012  hours   (1.264E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.27  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       1.95e-005       1.27         1000       
   Water     15.2            900          1000       
   Soil      84.6            1.8e+003     1000       
   Sediment  0.148           8.1e+003     0          
     Persistence Time: 1.68e+003 hr

    Click to predict properties on the Chemicalize site


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