ChemSpider 2D Image | 2-(5-ethoxy-1h-benzoimidazol-2-ylamino)ethanol | C11H15N3O2

2-(5-ethoxy-1h-benzoimidazol-2-ylamino)ethanol

  • Molecular FormulaC11H15N3O2
  • Average mass221.256 Da
  • Monoisotopic mass221.116425 Da
  • ChemSpider ID566103

More details:

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

121477-79-0 [RN]
2-(5-ethoxy-1h-benzoimidazol-2-ylamino)ethanol
2-[(5-ethoxy-1H-1,3-benzodiazol-2-yl)amino]ethan-1-ol
2-[(5-Ethoxy-1H-benzimidazol-2-yl)amino]ethanol [ACD/IUPAC Name]
2-[(5-Ethoxy-1H-benzimidazol-2-yl)amino]ethanol [German] [ACD/IUPAC Name]
2-[(5-Éthoxy-1H-benzimidazol-2-yl)amino]éthanol [French] [ACD/IUPAC Name]
Ethanol, 2-[(5-ethoxy-1H-benzimidazol-2-yl)amino]- [ACD/Index Name]
[121477-79-0] [RN]
2-((5-ethoxy-1h-benzo[d]imidazol-2-yl)amino)ethan-1-ol
2-((5-ethoxy-1H-benzo[d]imidazol-2-yl)amino)ethanol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00965581 [DBID]
BAS 00619337 [DBID]
ChemDiv3_015065 [DBID]
EU-0035632 [DBID]
MLS000072610 [DBID]
SMR000009272 [DBID]
ZINC04103190 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 442.4±51.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 73.8±3.0 kJ/mol
    Flash Point: 221.4±30.4 °C
    Index of Refraction: 1.677
    Molar Refractivity: 63.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.22
    ACD/LogD (pH 5.5): 0.06
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 6.21
    ACD/LogD (pH 7.4): 1.31
    ACD/BCF (pH 7.4): 5.45
    ACD/KOC (pH 7.4): 108.86
    Polar Surface Area: 70 Å2
    Polarizability: 25.3±0.5 10-24cm3
    Surface Tension: 63.2±3.0 dyne/cm
    Molar Volume: 169.1±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) =  1.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.07E-011  (Modified Grain method)
    Subcooled liquid VP: 3.68E-009 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):  4536
       log Kow used: 1.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0065e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.180E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.02  (KowWin est)
  Log Kaw used:  -13.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.375
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6991
   Biowin2 (Non-Linear Model)     :   0.7902
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6771  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6267  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4259
   Biowin6 (MITI Non-Linear Model):   0.2510
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5812
 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):  4.91E-007 Pa (3.68E-009 mm Hg)
  Log Koa (Koawin est  ): 14.375
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.11 
       Octanol/air (Koa) model:  58.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 221.0183 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.581 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  34.29
      Log Koc:  1.535 

 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 = -0.562 (BCF = 0.2739)
       log Kow used: 1.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.064E+011  hours   (3.36E+010 days)
    Half-Life from Model Lake : 8.797E+012  hours   (3.665E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       4.17e-006       1.16         1000       
   Water     40.4            900          1000       
   Soil      59.5            1.8e+003     1000       
   Sediment  0.0857          8.1e+003     0          
     Persistence Time: 1.06e+003 hr

    Click to predict properties on the Chemicalize site


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