ChemSpider 2D Image | 2-(1H-Benzimidazol-2-yl)ethanamine | C9H11N3

2-(1H-Benzimidazol-2-yl)ethanamine

  • Molecular FormulaC9H11N3
  • Average mass161.204 Da
  • Monoisotopic mass161.095291 Da
  • ChemSpider ID367546

More details:

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

1H-Benzimidazole-2-ethanamine [ACD/Index Name]
2-(1H-Benzimidazol-2-yl)ethanamin [German] [ACD/IUPAC Name]
2-(1H-Benzimidazol-2-yl)ethanamine [ACD/IUPAC Name]
2-(1H-Benzimidazol-2-yl)éthanamine [French] [ACD/IUPAC Name]
2-(1H-Benzoimidazol-2-yl)-ethylamine
29518-68-1 [RN]
[2-(1H-benzimidazol-2-yl)ethyl]amine
[29518-68-1] [RN]
1-Boc-3-(Hydroxymethyl)-1,4-diazepane
1H-Benzimidazole-2-ethanamine (9CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00462745 [DBID]
AIDS125298 [DBID]
AIDS-125298 [DBID]
CBDivE_003076 [DBID]
CCRIS 4693 [DBID]
EU-0011815 [DBID]
NCIOpen2_003409 [DBID]
NSC 67437 [DBID]
NSC67437 [DBID]
SDCCGMLS-0064530.P001 [DBID]
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    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±25.0 °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: 224.5±10.4 °C
    Index of Refraction: 1.680
    Molar Refractivity: 49.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.93
    ACD/LogD (pH 5.5): -2.36
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.97
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.25
    Polar Surface Area: 55 Å2
    Polarizability: 19.7±0.5 10-24cm3
    Surface Tension: 62.8±3.0 dyne/cm
    Molar Volume: 131.6±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) =  0.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-006  (Modified Grain method)
    Subcooled liquid VP: 1.66E-005 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):  2.864e+005
       log Kow used: 0.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27406 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 :   5.53E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.665E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.45  (KowWin est)
  Log Kaw used:  -8.646  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.096
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8793
   Biowin2 (Non-Linear Model)     :   0.9173
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7925  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5899  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2924
   Biowin6 (MITI Non-Linear Model):   0.1642
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5359
 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):  0.00221 Pa (1.66E-005 mm Hg)
  Log Koa (Koawin est  ): 9.096
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00136 
       Octanol/air (Koa) model:  0.000306 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0467 
       Mackay model           :  0.0978 
       Octanol/air (Koa) model:  0.0239 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.2874 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.050 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0722 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  468.2
      Log Koc:  2.670 

 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: 0.45 (estimated)

 Volatilization from Water:
    Henry LC:  5.53E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.344E+007  hours   (5.601E+005 days)
    Half-Life from Model Lake : 1.466E+008  hours   (6.11E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.00135         2.1          1000       
   Water     37.6            360          1000       
   Soil      62.3            720          1000       
   Sediment  0.0706          3.24e+003    0          
     Persistence Time: 587 hr

    Click to predict properties on the Chemicalize site


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