ChemSpider 2D Image | 2,9-Dimethyl-N'-[(E)-(5-nitro-2-furyl)methylene]-9H-imidazo[1,2-a]benzimidazole-3-carbohydrazide | C17H14N6O4

2,9-Dimethyl-N'-[(E)-(5-nitro-2-furyl)methylene]-9H-imidazo[1,2-a]benzimidazole-3-carbohydrazide

  • Molecular FormulaC17H14N6O4
  • Average mass366.331 Da
  • Monoisotopic mass366.107666 Da
  • ChemSpider ID7835924

  • Double-bond stereo - Double-bond stereo

More details:

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

2,9-Dimethyl-N'-[(E)-(5-nitro-2-furyl)methylen]-9H-imidazo[1,2-a]benzimidazol-3-carbohydrazid [German] [ACD/IUPAC Name]
2,9-Dimethyl-N'-[(E)-(5-nitro-2-furyl)methylene]-9H-imidazo[1,2-a]benzimidazole-3-carbohydrazide [ACD/IUPAC Name]
2,9-Diméthyl-N'-[(E)-(5-nitro-2-furyl)méthylène]-9H-imidazo[1,2-a]benzimidazole-3-carbohydrazide [French] [ACD/IUPAC Name]
9H-Imidazo[1,2-a]benzimidazole-3-carboxylic acid, 2,9-dimethyl-, 2-[(1E)-(5-nitro-2-furanyl)methylene]hydrazide [ACD/Index Name]
2,4-dimethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]imidazo[1,2-a]benzimidazole-1-carboxamide
300709-01-7 [RN]
N'-({5-nitro-2-furyl}methylene)-2,9-dimethyl-9H-imidazo[1,2-a]benzimidazole-3-carbohydrazide
VGEDDVAZGWEQER-GIJQJNRQSA-N

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

AG-690/11636562 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.744
    Molar Refractivity: 95.3±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 1.93
    ACD/LogD (pH 5.5): -0.24
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.32
    ACD/LogD (pH 7.4): 0.41
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 5.82
    Polar Surface Area: 123 Å2
    Polarizability: 37.8±0.5 10-24cm3
    Surface Tension: 67.5±7.0 dyne/cm
    Molar Volume: 235.2±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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.42E-014  (Modified Grain method)
    Subcooled liquid VP: 3.94E-011 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):  0.4388
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  130.42 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.55E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.035E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -17.408  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.398
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1175
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8904  (months      )
   Biowin4 (Primary Survey Model) :   2.8543  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5687
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4437
 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):  5.25E-009 Pa (3.94E-011 mm Hg)
  Log Koa (Koawin est  ): 20.398
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  571 
       Octanol/air (Koa) model:  6.14E+007 
   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 = 161.5479 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.795 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  6629
      Log Koc:  3.821 

 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 = 1.600 (BCF = 39.79)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  9.55E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.173E+016  hours   (4.889E+014 days)
    Half-Life from Model Lake :  1.28E+017  hours   (5.334E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               5.61  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.48  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       2e-008          1.59         1000       
   Water     10.8            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  0.263           1.3e+004     0          
     Persistence Time: 2.68e+003 hr

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