ChemSpider 2D Image | 4-{[1-METHYL-5-(2-METHYL-BENZOIMIDAZOL-1-YLMETHYL)-1H-BENZOIMIDAZOL-2-YLMETHYL]-AMINO}-BENZAMIDINE | C25H25N7

4-{[1-METHYL-5-(2-METHYL-BENZOIMIDAZOL-1-YLMETHYL)-1H-BENZOIMIDAZOL-2-YLMETHYL]-AMINO}-BENZAMIDINE

  • Molecular FormulaC25H25N7
  • Average mass423.513 Da
  • Monoisotopic mass423.217133 Da
  • ChemSpider ID393305

More details:






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

4-[({1-Methyl-5-[(2-methyl-1H-benzimidazol-1-yl)methyl]-1H-benzimidazol-2-yl}methyl)amino]benzenecarboximidamide [ACD/IUPAC Name]
4-[({1-Méthyl-5-[(2-méthyl-1H-benzimidazol-1-yl)méthyl]-1H-benzimidazol-2-yl}méthyl)amino]benzènecarboximidamide [French] [ACD/IUPAC Name]
4-[({1-Methyl-5-[(2-methyl-1H-benzimidazol-1-yl)methyl]-1H-benzimidazol-2-yl}methyl)amino]benzolcarboximidamid [German] [ACD/IUPAC Name]
4-{[1-METHYL-5-(2-METHYL-BENZOIMIDAZOL-1-YLMETHYL)-1H-BENZOIMIDAZOL-2-YLMETHYL]-AMINO}-BENZAMIDINE
Benzenecarboximidamide, 4-[[[1-methyl-5-[(2-methyl-1H-benzimidazol-1-yl)methyl]-1H-benzimidazol-2-yl]methyl]amino]- [ACD/Index Name]
4-[({1-methyl-5-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-1,3-benzodiazol-2-yl}methyl)amino]benzenecarboximidamide
4-[({1-methyl-5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-1H-1,3-benzodiazol-2-yl}methyl)amino]benzene-1-carboximidamide
BIBR1109
R11

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

PH7 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 738.1±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 107.7±3.0 kJ/mol
Flash Point: 400.2±35.7 °C
Index of Refraction: 1.715
Molar Refractivity: 125.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.48
ACD/LogD (pH 5.5): 1.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.19
ACD/LogD (pH 7.4): 1.54
ACD/BCF (pH 7.4): 2.88
ACD/KOC (pH 7.4): 19.90
Polar Surface Area: 98 Å2
Polarizability: 49.8±0.5 10-24cm3
Surface Tension: 55.5±7.0 dyne/cm
Molar Volume: 319.7±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  674.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.85E-016  (Modified Grain method)
    Subcooled liquid VP: 7.81E-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):  0.1373
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.79483 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 :   2.16E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.186E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -17.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.674
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3668
   Biowin2 (Non-Linear Model)     :   0.0129
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0534  (months      )
   Biowin4 (Primary Survey Model) :   3.0598  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6847
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9575
 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):  1.04E-010 Pa (7.81E-013 mm Hg)
  Log Koa (Koawin est  ): 20.674
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.88E+004 
       Octanol/air (Koa) model:  1.16E+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 = 282.0674 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.302 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    :  8.033E+005
      Log Koc:  5.905 

 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 = 2.088 (BCF = 122.4)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.16E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.578E+015  hours   (2.324E+014 days)
    Half-Life from Model Lake : 6.085E+016  hours   (2.536E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              16.06  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.85  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       2.57e-006       0.91         1000       
   Water     9               1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  1.05            1.3e+004     0          
     Persistence Time: 2.85e+003 hr




                    

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