ChemSpider 2D Image | 2-(5-Amino-2-methyl-1H-imidazol-1-yl)ethanol | C6H11N3O

2-(5-Amino-2-methyl-1H-imidazol-1-yl)ethanol

  • Molecular FormulaC6H11N3O
  • Average mass141.171 Da
  • Monoisotopic mass141.090210 Da
  • ChemSpider ID118719

More details:






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

1H-Imidazole-1-ethanol, 5-amino-2-methyl- [ACD/Index Name]
2-(5-Amino-2-methyl-1H-imidazol-1-yl)ethanol [ACD/IUPAC Name]
2-(5-Amino-2-methyl-1H-imidazol-1-yl)ethanol [German] [ACD/IUPAC Name]
2-(5-Amino-2-méthyl-1H-imidazol-1-yl)éthanol [French] [ACD/IUPAC Name]
1-(2-hydroxyethyl)-2-methyl-5-aminoimidazole
1-Hem-aminoimidazole
2-(5-AMINO-2-METHYL-1H-IMIDAZOL-1-YL)ETHAN-1-OL
2-(5-amino-2-methylimidazol-1-yl)ethanol
84145-87-9 [RN]
MFCD09036358

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 398.4±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.4±3.0 kJ/mol
    Flash Point: 194.7±22.3 °C
    Index of Refraction: 1.598
    Molar Refractivity: 37.2±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -2.53
    ACD/LogD (pH 5.5): -3.53
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.01
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 64 Å2
    Polarizability: 14.8±0.5 10-24cm3
    Surface Tension: 50.1±7.0 dyne/cm
    Molar Volume: 109.1±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) =  -0.74
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  344.12  (Adapted Stein & Brown method)
        Melting Pt (deg C):  114.73  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  9.99E-007  (Modified Grain method)
        Subcooled liquid VP: 7.68E-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):  3.53e+005
           log Kow used: -0.74 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1e+006 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aromatic Amines
           Imidazoles
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.52E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.257E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.74  (KowWin est)
      Log Kaw used:  -10.207  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.467
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6600
       Biowin2 (Non-Linear Model)     :   0.6882
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8374  (weeks       )
       Biowin4 (Primary Survey Model) :   3.5966  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4441
       Biowin6 (MITI Non-Linear Model):   0.3809
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2758
     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):  0.00102 Pa (7.68E-006 mm Hg)
      Log Koa (Koawin est  ): 9.467
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00293 
           Octanol/air (Koa) model:  0.000719 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0957 
           Mackay model           :  0.19 
           Octanol/air (Koa) model:  0.0544 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 205.4457 E-12 cm3/molecule-sec
          Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.625 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.143 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  10
          Log Koc:  1.000 
    
     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: -0.74 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.52E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.577E+008  hours   (1.907E+007 days)
        Half-Life from Model Lake : 4.993E+009  hours   (2.08E+008 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       4e-005          1.25         1000       
       Water     38.9            360          1000       
       Soil      61              720          1000       
       Sediment  0.0713          3.24e+003    0          
         Persistence Time: 579 hr
    
    
    
    
                        

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