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

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

  • Molecular FormulaC9H11N3
  • Average mass161.204 Da
  • Monoisotopic mass161.095291 Da
  • ChemSpider ID2071808

More details:

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

1-(1H-Benzimidazol-2-yl)ethanamin [German] [ACD/IUPAC Name]
1-(1H-Benzimidazol-2-yl)ethanamine [ACD/IUPAC Name]
1-(1H-Benzimidazol-2-yl)éthanamine [French] [ACD/IUPAC Name]
1H-Benzimidazole-2-methanamine, α-methyl- [ACD/Index Name]
73042-50-9 [RN]
[73042-50-9] [RN]
1-(1 H -Benzoimidazol-2-yl)-ethylamine
1-(1H-1,3-benzodiazol-2-yl)ethan-1-amine
1-(1H-1,3-benzodiazol-2-yl)ethanamine
1-(1H-Benzimidazol-2-yl)ethylamine
More...

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

BAS 01341602 [DBID]
Enamine_001362 [DBID]
MFCD02128748 [DBID]
ZERO/008137 [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: 367.4±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.4±3.0 kJ/mol
    Flash Point: 203.6±10.4 °C
    Index of Refraction: 1.675
    Molar Refractivity: 49.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.07
    ACD/LogD (pH 5.5): -1.53
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.20
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 14.42
    Polar Surface Area: 55 Å2
    Polarizability: 19.7±0.5 10-24cm3
    Surface Tension: 60.5±3.0 dyne/cm
    Molar Volume: 132.3±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) =  0.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.04E-006  (Modified Grain method)
    Subcooled liquid VP: 2.45E-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):  3.31e+005
       log Kow used: 0.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45930 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Benzyl 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]:  1.307E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.37  (KowWin est)
  Log Kaw used:  -8.646  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.016
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8246
   Biowin2 (Non-Linear Model)     :   0.8617
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8674  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6584  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2894
   Biowin6 (MITI Non-Linear Model):   0.1611
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5852
 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):  0.00327 Pa (2.45E-005 mm Hg)
  Log Koa (Koawin est  ): 9.016
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000918 
       Octanol/air (Koa) model:  0.000255 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0321 
       Mackay model           :  0.0684 
       Octanol/air (Koa) model:  0.02 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.6181 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.030 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0503 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  400.6
      Log Koc:  2.603 

 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: 0.37 (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:     1.76  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       0.00133         2.06         1000       
   Water     37.8            360          1000       
   Soil      62.1            720          1000       
   Sediment  0.0707          3.24e+003    0          
     Persistence Time: 585 hr

    Click to predict properties on the Chemicalize site


    Advertisement