ChemSpider 2D Image | 2-{2-[(2-Hydroxyethyl)amino]-1H-benzimidazol-1-yl}-1-phenylethanone | C17H17N3O2

2-{2-[(2-Hydroxyethyl)amino]-1H-benzimidazol-1-yl}-1-phenylethanone

  • Molecular FormulaC17H17N3O2
  • Average mass295.336 Da
  • Monoisotopic mass295.132080 Da
  • ChemSpider ID2126199

More details:

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

2-{2-[(2-Hydroxyethyl)amino]-1H-benzimidazol-1-yl}-1-phenylethanon [German] [ACD/IUPAC Name]
2-{2-[(2-Hydroxyethyl)amino]-1H-benzimidazol-1-yl}-1-phenylethanone [ACD/IUPAC Name]
2-{2-[(2-Hydroxyéthyl)amino]-1H-benzimidazol-1-yl}-1-phényléthanone [French] [ACD/IUPAC Name]
Ethanone, 2-[2-[(2-hydroxyethyl)amino]-1H-benzimidazol-1-yl]-1-phenyl- [ACD/Index Name]
154055-44-4 [RN]
2-(2-((2-Hydroxyethyl)amino)-1H-benzo[d]imidazol-1-yl)-1-phenylethanone
2-(2-[(2-HYDROXYETHYL)AMINO]-1H-BENZIMIDAZOL-1-YL)-1-PHENYLETHANONE
2-[2-(2-hydroxyethylamino)benzimidazol-1-yl]-1-phenylethanone
2-[2-(2-Hydroxy-ethylamino)-benzoimidazol-1-yl]-1-phenyl-ethanone
2-{2-[(2-hydroxyethyl)amino]-1,3-benzodiazol-1-yl}-1-phenylethanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/36048036 [DBID]
BAS 00717283 [DBID]
MLS000107137 [DBID]
SMR000111509 [DBID]
ZINC02573321 [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: 531.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 85.0±3.0 kJ/mol
    Flash Point: 275.5±32.9 °C
    Index of Refraction: 1.642
    Molar Refractivity: 85.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.37
    ACD/LogD (pH 5.5): 2.41
    ACD/BCF (pH 5.5): 35.54
    ACD/KOC (pH 5.5): 387.74
    ACD/LogD (pH 7.4): 2.63
    ACD/BCF (pH 7.4): 58.73
    ACD/KOC (pH 7.4): 640.83
    Polar Surface Area: 67 Å2
    Polarizability: 33.7±0.5 10-24cm3
    Surface Tension: 51.6±7.0 dyne/cm
    Molar Volume: 235.5±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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.6E-013  (Modified Grain method)
    Subcooled liquid VP: 7.67E-011 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):  351.2
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17248 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.92E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.303E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -14.795  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.635
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6668
   Biowin2 (Non-Linear Model)     :   0.3479
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5710  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4254  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1769
   Biowin6 (MITI Non-Linear Model):   0.0465
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2636
 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):  1.02E-008 Pa (7.67E-011 mm Hg)
  Log Koa (Koawin est  ): 16.635
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  293 
       Octanol/air (Koa) model:  1.06E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 217.3229 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.591 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  320.3
      Log Koc:  2.506 

 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 = -0.774 (BCF = 0.1683)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  3.92E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.567E+013  hours   (1.069E+012 days)
    Half-Life from Model Lake :   2.8E+014  hours   (1.167E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       6.64e-006       1.18         1000       
   Water     26.1            900          1000       
   Soil      73.8            1.8e+003     1000       
   Sediment  0.0849          8.1e+003     0          
     Persistence Time: 1.34e+003 hr

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