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ChemSpider 2D Image | 1-Methyl-2-(2-hydroxyethylamino)benzimidazole | C10H13N3O

1-Methyl-2-(2-hydroxyethylamino)benzimidazole

  • Molecular FormulaC10H13N3O
  • Average mass191.230 Da
  • Monoisotopic mass191.105865 Da
  • ChemSpider ID2053214

More details:

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

1-Methyl-2-(2-hydroxyethylamino)benzimidazole
2-((1-methyl-1H-benzo[d]imidazol-2-yl)amino)ethanol
2-(1-Methyl-1H-benzoimidazol-2-ylamino)-ethanol
2-(1-Methyl-1H-benzoimidazol-2-yl-amino)ethanol
2-[(1-Methyl-1H-benzimidazol-2-yl)amino]ethanol [ACD/IUPAC Name]
2-[(1-Methyl-1H-benzimidazol-2-yl)amino]ethanol [German] [ACD/IUPAC Name]
2-[(1-Méthyl-1H-benzimidazol-2-yl)amino]éthanol [French] [ACD/IUPAC Name]
57262-38-1 [RN]
57262-39-2 [RN]
Ethanol, 2-[(1-methyl-1H-benzimidazol-2-yl)amino]- [ACD/Index Name]
More...

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

MFCD01136088 [DBID]
BAS 01006846 [DBID]
Enamine_004698 [DBID]
ZINC02573322 [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: 381.8±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 66.5±3.0 kJ/mol
    Flash Point: 184.7±28.4 °C
    Index of Refraction: 1.627
    Molar Refractivity: 54.3±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.89
    ACD/LogD (pH 5.5): 0.25
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 10.76
    ACD/LogD (pH 7.4): 1.25
    ACD/BCF (pH 7.4): 5.13
    ACD/KOC (pH 7.4): 108.17
    Polar Surface Area: 50 Å2
    Polarizability: 21.5±0.5 10-24cm3
    Surface Tension: 47.8±7.0 dyne/cm
    Molar Volume: 153.2±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) =  1.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-008  (Modified Grain method)
    Subcooled liquid VP: 2.74E-007 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):  6808
       log Kow used: 1.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0383e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.95E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.618E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.00  (KowWin est)
  Log Kaw used:  -10.919  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.919
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5815
   Biowin2 (Non-Linear Model)     :   0.3785
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8016  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5929  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2788
   Biowin6 (MITI Non-Linear Model):   0.1349
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2817
 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):  3.65E-005 Pa (2.74E-007 mm Hg)
  Log Koa (Koawin est  ): 11.919
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0821 
       Octanol/air (Koa) model:  0.204 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.748 
       Mackay model           :  0.868 
       Octanol/air (Koa) model:  0.942 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 214.9809 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.597 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.808 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  44.09
      Log Koc:  1.644 

 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: 1.00 (estimated)

 Volatilization from Water:
    Henry LC:  2.95E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.745E+009  hours   (1.144E+008 days)
    Half-Life from Model Lake : 2.994E+010  hours   (1.248E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       3.01e-005       1.19         1000       
   Water     34.6            360          1000       
   Soil      65.3            720          1000       
   Sediment  0.0693          3.24e+003    0          
     Persistence Time: 609 hr

    Click to predict properties on the Chemicalize site


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