ChemSpider 2D Image | 9-[(2S)-2-Hydroxy-3,3-dimethylbutyl]-1,2,3,9-tetrahydroimidazo[1,2-a]benzimidazol-4-ium | C15H22N3O

9-[(2S)-2-Hydroxy-3,3-dimethylbutyl]-1,2,3,9-tetrahydroimidazo[1,2-a]benzimidazol-4-ium

  • Molecular FormulaC15H22N3O
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5301078

  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

9-[(2S)-2-Hydroxy-3,3-dimethylbutyl]-1,2,3,9-tetrahydroimidazo[1,2-a]benzimidazol-4-ium [ACD/IUPAC Name]
9-[(2S)-2-Hydroxy-3,3-dimethylbutyl]-1,2,3,9-tetrahydroimidazo[1,2-a]benzimidazol-4-ium [German] [ACD/IUPAC Name]
9-[(2S)-2-Hydroxy-3,3-diméthylbutyl]-1,2,3,9-tétrahydroimidazo[1,2-a]benzimidazol-4-ium [French] [ACD/IUPAC Name]
Imidazo[1,2-a]benzimidazol-4-ium, 1,2,3,9-tetrahydro-9-[(2S)-2-hydroxy-3,3-dimethylbutyl]- [ACD/Index Name]

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

ZINC00116364 [DBID]

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-010  (Modified Grain method)
    Subcooled liquid VP: 1E-008 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):  37.85
       log Kow used: 3.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5519.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.60E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.920E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.21  (KowWin est)
  Log Kaw used:  -9.454  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.664
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3651
   Biowin2 (Non-Linear Model)     :   0.0397
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4389  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3412  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0839
   Biowin6 (MITI Non-Linear Model):   0.0310
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6435
 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):  1.33E-006 Pa (1E-008 mm Hg)
  Log Koa (Koawin est  ): 12.664
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25 
       Octanol/air (Koa) model:  1.13 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 219.6363 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.584 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  617.9
      Log Koc:  2.791 

 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 = 1.124 (BCF = 13.3)
       log Kow used: 3.21 (estimated)

 Volatilization from Water:
    Henry LC:  8.6E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.096E+008  hours   (4.568E+006 days)
    Half-Life from Model Lake : 1.196E+009  hours   (4.984E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               7.93  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.79  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       0.00629         1.17         1000       
   Water     13              900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  0.476           8.1e+003     0          
     Persistence Time: 1.66e+003 hr

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