ChemSpider 2D Image | 1-[2-(4-Morpholinyl)ethyl]-1H-benzimidazole | C13H17N3O

1-[2-(4-Morpholinyl)ethyl]-1H-benzimidazole

  • Molecular FormulaC13H17N3O
  • Average mass231.294 Da
  • Monoisotopic mass231.137161 Da
  • ChemSpider ID674677

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

1-(2-Morpholin-4-yl-ethyl)-1H-benzoimidazole
1-[2-(4-Morpholinyl)ethyl]-1H-benzimidazol [German] [ACD/IUPAC Name]
1-[2-(4-Morpholinyl)ethyl]-1H-benzimidazole [ACD/IUPAC Name]
1-[2-(4-Morpholinyl)éthyl]-1H-benzimidazole [French] [ACD/IUPAC Name]
1-[2-(morpholin-4-yl)ethyl]-1H-benzimidazole
1H-Benzimidazole, 1-[2-(4-morpholinyl)ethyl]- [ACD/Index Name]
1-(2-morpholin-4-ylethyl)-1H-benzimidazole
1h-benzo[d]imidazole,1-[2-(4-morpholinyl)ethyl]-
4-[2-(benzimidazol-1-yl)ethyl]morpholine
5322-94-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-907/30533016 [DBID]
BAS 00619114 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 400.0±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.1±3.0 kJ/mol
    Flash Point: 195.7±30.7 °C
    Index of Refraction: 1.628
    Molar Refractivity: 67.2±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.20
    ACD/LogD (pH 5.5): -0.28
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.30
    ACD/LogD (pH 7.4): 1.13
    ACD/BCF (pH 7.4): 3.94
    ACD/KOC (pH 7.4): 84.47
    Polar Surface Area: 30 Å2
    Polarizability: 26.6±0.5 10-24cm3
    Surface Tension: 48.5±7.0 dyne/cm
    Molar Volume: 189.2±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) =  1.09
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  400.71  (Adapted Stein & Brown method)
        Melting Pt (deg C):  148.73  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.41E-007  (Modified Grain method)
        Subcooled liquid VP: 7.99E-006 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):  3.56e+004
           log Kow used: 1.09 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  56066 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
           Imidazoles
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.53E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.770E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.09  (KowWin est)
      Log Kaw used:  -8.841  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.931
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.0848
       Biowin2 (Non-Linear Model)     :   0.0027
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4246  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.2163  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1595
       Biowin6 (MITI Non-Linear Model):   0.0634
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.4012
     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):  0.00107 Pa (7.99E-006 mm Hg)
      Log Koa (Koawin est  ): 9.931
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00282 
           Octanol/air (Koa) model:  0.00209 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0923 
           Mackay model           :  0.184 
           Octanol/air (Koa) model:  0.143 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 188.6519 E-12 cm3/molecule-sec
          Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.680 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.138 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  320.1
          Log Koc:  2.505 
    
     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 = 0.141 (BCF = 1.384)
           log Kow used: 1.09 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.53E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.522E+007  hours   (1.051E+006 days)
        Half-Life from Model Lake : 2.752E+008  hours   (1.147E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.90  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.80  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       0.000501        1.36         1000       
       Water     39.6            900          1000       
       Soil      60.3            1.8e+003     1000       
       Sediment  0.0853          8.1e+003     0          
         Persistence Time: 1.07e+003 hr
    
    
    
    
                        

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