ChemSpider 2D Image | BIS(5-AMIDINO-2-BENZIMIDAZOLYL)METHANONE | C17H14N8O

BIS(5-AMIDINO-2-BENZIMIDAZOLYL)METHANONE

  • Molecular FormulaC17H14N8O
  • Average mass346.346 Da
  • Monoisotopic mass346.129059 Da
  • ChemSpider ID2194

More details:






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

1H-Benzimidazole-6-carboximidamide, 2,2'-carbonylbis- [ACD/Index Name]
2,2'-Carbonylbis(1H-benzimidazol-6-carboximidamid) [German] [ACD/IUPAC Name]
2,2'-Carbonylbis(1H-benzimidazole-6-carboximidamide) [ACD/IUPAC Name]
2,2'-Carbonylbis(1H-benzimidazole-6-carboximidamide) [French] [ACD/IUPAC Name]
BIS(5-AMIDINO-2-BENZIMIDAZOLYL)METHANONE
2-[(5-carbamimidoyl-1,3-benzodiazol-2-yl)carbonyl]-1,3-benzodiazole-5-carboximidamide
AHI
BAO

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

Density: 1.8±0.1 g/cm3
Boiling Point: 726.2±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 106.0±3.0 kJ/mol
Flash Point: 393.0±35.7 °C
Index of Refraction: 1.907
Molar Refractivity: 91.4±0.5 cm3
#H bond acceptors: 9
#H bond donors: 8
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: -0.20
ACD/LogD (pH 5.5): -3.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 174 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 91.9±7.0 dyne/cm
Molar Volume: 195.4±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) =  -0.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  674.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.02E-016  (Modified Grain method)
    Subcooled liquid VP: 7.94E-013 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):  133.6
       log Kow used: -0.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28399 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 :   1.04E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.736E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.86  (KowWin est)
  Log Kaw used:  -23.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.511
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5895
   Biowin2 (Non-Linear Model)     :   0.0861
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4113  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3258  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1512
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1284
 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):  1.06E-010 Pa (7.94E-013 mm Hg)
  Log Koa (Koawin est  ): 22.511
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.83E+004 
       Octanol/air (Koa) model:  7.96E+009 
   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 = 114.5575 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.120 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    :  6317
      Log Koc:  3.801 

 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: -0.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.048E+022  hours   (4.365E+020 days)
    Half-Life from Model Lake : 1.143E+023  hours   (4.762E+021 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       3.56e-012       2.24         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr




                    

Click to predict properties on the Chemicalize site






Advertisement