ChemSpider 2D Image | 2-Amino-1-(1H-imidazol-5-yl)ethanol | C5H9N3O

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

  • Molecular FormulaC5H9N3O
  • Average mass127.145 Da
  • Monoisotopic mass127.074562 Da
  • ChemSpider ID130520

More details:






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

1H-Imidazole-5-methanol, α-(aminomethyl)- [ACD/Index Name]
2-Amino-1-(1H-imidazol-5-yl)ethanol [ACD/IUPAC Name]
2-Amino-1-(1H-imidazol-5-yl)ethanol [German] [ACD/IUPAC Name]
2-Amino-1-(1H-imidazol-5-yl)éthanol [French] [ACD/IUPAC Name]
119911-81-8 [RN]
121563-97-1 [RN]
2-amino-1-(1H-imidazol-4-yl)ethan-1-ol
2-AMINO-1-(1H-IMIDAZOL-4-YL)ETHANOL
2-amino-1-(1H-imidazol-5-yl)ethan-1-ol
4(5)-(2-Amino-1-hydroxyethyl)imidazole
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 460.1±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.9±3.0 kJ/mol
Flash Point: 232.1±24.6 °C
Index of Refraction: 1.615
Molar Refractivity: 33.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.92
ACD/LogD (pH 5.5): -4.66
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.96
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 13.2±0.5 10-24cm3
Surface Tension: 75.4±3.0 dyne/cm
Molar Volume: 95.7±3.0 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) =  -1.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  349.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.63E-007  (Modified Grain method)
    Subcooled liquid VP: 5.42E-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):  1e+006
       log Kow used: -1.91 (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:
       Aliphatic Amines
       Benzyl Alcohols
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.07E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.277E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.91  (KowWin est)
  Log Kaw used:  -12.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.162
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9996
   Biowin2 (Non-Linear Model)     :   0.9687
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1026  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8370  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5844
   Biowin6 (MITI Non-Linear Model):   0.6241
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0144
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000723 Pa (5.42E-006 mm Hg)
  Log Koa (Koawin est  ): 10.162
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00415 
       Octanol/air (Koa) model:  0.00356 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.13 
       Mackay model           :  0.249 
       Octanol/air (Koa) model:  0.222 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.5845 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.022 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.19 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.109
      Log Koc:  0.324 

 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: -1.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.07E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.189E+010  hours   (1.329E+009 days)
    Half-Life from Model Lake : 3.479E+011  hours   (1.45E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       5.68e-007       2.04         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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