ChemSpider 2D Image | 6-[Amino(iminio)methyl]-2-({6-[amino(iminio)methyl]-1H-benzimidazol-2-yl}methyl)-1H-benzimidazol-3-ium | C17H19N8

6-[Amino(iminio)methyl]-2-({6-[amino(iminio)methyl]-1H-benzimidazol-2-yl}methyl)-1H-benzimidazol-3-ium

  • Molecular FormulaC17H19N8
  • Average mass335.385 Da
  • Monoisotopic mass335.171631 Da
  • ChemSpider ID4911107
  • Charge - Charge


More details:






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

1H-Benzimidazolium, 6-(aminoiminiomethyl)-2-[[6-(aminoiminiomethyl)-1H-benzimidazol-2-yl]methyl]- [ACD/Index Name]
6-[Amino(iminio)methyl]-2-({6-[amino(iminio)methyl]-1H-benzimidazol-2-yl}methyl)-1H-benzimidazol-3-ium [ACD/IUPAC Name]
6-[Amino(iminio)methyl]-2-({6-[amino(iminio)methyl]-1H-benzimidazol-2-yl}methyl)-1H-benzimidazol-3-ium [German] [ACD/IUPAC Name]
6-[Amino(iminio)méthyl]-2-({6-[amino(iminio)méthyl]-1H-benzimidazol-2-yl}méthyl)-1H-benzimidazol-3-ium [French] [ACD/IUPAC Name]
bis(5-amidino-benzimidazolyl)methane

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density:
Boiling Point: 767.7±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 111.8±3.0 kJ/mol
Flash Point: 418.1±35.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 8
#H bond donors: 8
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: -0.27
ACD/LogD (pH 5.5): -2.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.81
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 162 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  651.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.36E-015  (Modified Grain method)
    Subcooled liquid VP: 3.18E-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):  18.59
       log Kow used: 0.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  680.67 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.58E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.026E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.24  (KowWin est)
  Log Kaw used:  -20.977  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.217
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6440
   Biowin2 (Non-Linear Model)     :   0.2434
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3898  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2997  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2830
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1417
 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):  4.24E-010 Pa (3.18E-012 mm Hg)
  Log Koa (Koawin est  ): 21.217
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.08E+003 
       Octanol/air (Koa) model:  4.05E+008 
   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 = 242.9340 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.528 Hrs
   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    :  6.621E+004
      Log Koc:  4.821 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.58E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.137E+019  hours   (1.724E+018 days)
    Half-Life from Model Lake : 4.513E+020  hours   (1.881E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.04e-010       1.06         1000       
   Water     45.3            900          1000       
   Soil      54.6            1.8e+003     1000       
   Sediment  0.0884          8.1e+003     0          
     Persistence Time: 988 hr




                    

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