ChemSpider 2D Image | 1-Ethyl-N-[(1-methyl-1H-benzimidazol-2-yl)methyl]-1H-benzimidazol-5-amine | C18H19N5

1-Ethyl-N-[(1-methyl-1H-benzimidazol-2-yl)methyl]-1H-benzimidazol-5-amine

  • Molecular FormulaC18H19N5
  • Average mass305.377 Da
  • Monoisotopic mass305.164032 Da
  • ChemSpider ID1052601

More details:






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

1-Ethyl-N-[(1-methyl-1H-benzimidazol-2-yl)methyl]-1H-benzimidazol-5-amin [German] [ACD/IUPAC Name]
1-Ethyl-N-[(1-methyl-1H-benzimidazol-2-yl)methyl]-1H-benzimidazol-5-amine [ACD/IUPAC Name]
1-Éthyl-N-[(1-méthyl-1H-benzimidazol-2-yl)méthyl]-1H-benzimidazol-5-amine [French] [ACD/IUPAC Name]
1H-Benzimidazole-2-methanamine, N-(1-ethyl-1H-benzimidazol-5-yl)-1-methyl- [ACD/Index Name]
(1-ethylbenzimidazol-5-yl)-[(1-methylbenzimidazol-2-yl)methyl]amine
1-ethyl-N-[(1-methylbenzimidazol-2-yl)methyl]benzimidazol-5-amine
831238-55-2 [RN]
AC1LNVWK
AGN-PC-0K2MSV
CBKinase1_011778
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0056924 [DBID]
MLS000052218 [DBID]
SMR000081607 [DBID]
ZINC01063728 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 584.0±56.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.3±3.0 kJ/mol
    Flash Point: 307.0±31.8 °C
    Index of Refraction: 1.684
    Molar Refractivity: 92.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.82
    ACD/LogD (pH 5.5): 1.81
    ACD/BCF (pH 5.5): 7.95
    ACD/KOC (pH 5.5): 78.95
    ACD/LogD (pH 7.4): 2.79
    ACD/BCF (pH 7.4): 76.24
    ACD/KOC (pH 7.4): 756.79
    Polar Surface Area: 48 Å2
    Polarizability: 36.5±0.5 10-24cm3
    Surface Tension: 49.5±7.0 dyne/cm
    Molar Volume: 242.3±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) =  3.10
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  513.54  (Adapted Stein & Brown method)
        Melting Pt (deg C):  218.92  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.06E-010  (Modified Grain method)
        Subcooled liquid VP: 1.25E-008 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):  1.996
           log Kow used: 3.10 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  29.63 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imidazoles
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   9.44E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.134E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.10  (KowWin est)
      Log Kaw used:  -10.413  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.513
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.3684
       Biowin2 (Non-Linear Model)     :   0.0379
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3894  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.2988  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2938
       Biowin6 (MITI Non-Linear Model):   0.0020
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.3457
     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):  1.67E-006 Pa (1.25E-008 mm Hg)
      Log Koa (Koawin est  ): 13.513
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.8 
           Octanol/air (Koa) model:  8 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.985 
           Mackay model           :  0.993 
           Octanol/air (Koa) model:  0.998 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 209.9235 E-12 cm3/molecule-sec
          Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.611 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  3.593E+004
          Log Koc:  4.555 
    
     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 = 1.687 (BCF = 48.64)
           log Kow used: 3.10 (estimated)
    
     Volatilization from Water:
        Henry LC:  9.44E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.084E+009  hours   (4.516E+007 days)
        Half-Life from Model Lake : 1.182E+010  hours   (4.927E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:               6.64  percent
        Total biodegradation:        0.13  percent
        Total sludge adsorption:     6.50  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       0.000733        1.22         1000       
       Water     12.6            900          1000       
       Soil      87.1            1.8e+003     1000       
       Sediment  0.359           8.1e+003     0          
         Persistence Time: 1.78e+003 hr
    
    
    
    
                        

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