ChemSpider 2D Image | 1-{2-[(2-Hydroxyethyl)amino]-1H-benzimidazol-1-yl}-3,3-dimethyl-2-butanone | C15H21N3O2

1-{2-[(2-Hydroxyethyl)amino]-1H-benzimidazol-1-yl}-3,3-dimethyl-2-butanone

  • Molecular FormulaC15H21N3O2
  • Average mass275.346 Da
  • Monoisotopic mass275.163391 Da
  • ChemSpider ID2127582

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

1-{2-[(2-hydroxyethyl)amino]-1H-1,3-benzodiazol-1-yl}-3,3-dimethylbutan-2-one
1-{2-[(2-Hydroxyethyl)amino]-1H-benzimidazol-1-yl}-3,3-dimethyl-2-butanon [German] [ACD/IUPAC Name]
1-{2-[(2-Hydroxyethyl)amino]-1H-benzimidazol-1-yl}-3,3-dimethyl-2-butanone [ACD/IUPAC Name]
1-{2-[(2-Hydroxyéthyl)amino]-1H-benzimidazol-1-yl}-3,3-diméthyl-2-butanone [French] [ACD/IUPAC Name]
1-{2-[(2-Hydroxyethyl)amino]-1H-benzimidazol-1-yl}-3,3-dimethylbutan-2-one
292613-29-7 [RN]
2-Butanone, 1-[2-[(2-hydroxyethyl)amino]-1H-benzimidazol-1-yl]-3,3-dimethyl- [ACD/Index Name]
1-(2-((2-Hydroxyethyl)amino)-1H-benzo[d]imidazol-1-yl)-3,3-dimethylbutan-2-one
1-[2-(2-hydroxyethylamino)benzimidazol-1-yl]-3,3-dimethylbutan-2-one
1-[2-(2-Hydroxy-ethylamino)-benzoimidazol-1-yl]-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00631258 [DBID]
TimTec1_006706 [DBID]
ZINC02565379 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 455.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.3±3.0 kJ/mol
    Flash Point: 228.9±31.5 °C
    Index of Refraction: 1.582
    Molar Refractivity: 78.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.88
    ACD/LogD (pH 5.5): 1.60
    ACD/BCF (pH 5.5): 8.13
    ACD/KOC (pH 5.5): 127.17
    ACD/LogD (pH 7.4): 1.90
    ACD/BCF (pH 7.4): 16.46
    ACD/KOC (pH 7.4): 257.41
    Polar Surface Area: 67 Å2
    Polarizability: 31.0±0.5 10-24cm3
    Surface Tension: 43.1±7.0 dyne/cm
    Molar Volume: 234.6±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) =  1.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.91E-011  (Modified Grain method)
    Subcooled liquid VP: 2.42E-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):  1340
       log Kow used: 1.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  87238 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.64E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.057E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.29  (KowWin est)
  Log Kaw used:  -13.722  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.012
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3643
   Biowin2 (Non-Linear Model)     :   0.0205
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3811  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2959  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2641
   Biowin6 (MITI Non-Linear Model):   0.0701
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5776
 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):  3.23E-007 Pa (2.42E-009 mm Hg)
  Log Koa (Koawin est  ): 15.012
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.3 
       Octanol/air (Koa) model:  252 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 217.1366 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): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  60.51
      Log Koc:  1.782 

 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 = -0.355 (BCF = 0.442)
       log Kow used: 1.29 (estimated)

 Volatilization from Water:
    Henry LC:  4.64E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.094E+012  hours   (8.724E+010 days)
    Half-Life from Model Lake : 2.284E+013  hours   (9.517E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       2.69e-006       1.18         1000       
   Water     36.6            900          1000       
   Soil      63.3            1.8e+003     1000       
   Sediment  0.0841          8.1e+003     0          
     Persistence Time: 1.12e+003 hr

    Click to predict properties on the Chemicalize site


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