ChemSpider 2D Image | 4-[2'-(4-Ethoxyphenyl)-1H,3'H-2,5'-bibenzimidazol-6-yl]-1-methylpiperazin-1-ium | C27H29N6O

4-[2'-(4-Ethoxyphenyl)-1H,3'H-2,5'-bibenzimidazol-6-yl]-1-methylpiperazin-1-ium

  • Molecular FormulaC27H29N6O
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5330316

  • Charge - Charge

More details:

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

4-[2'-(4-Ethoxyphenyl)-1H,3'H-2,5'-bibenzimidazol-6-yl]-1-methylpiperazin-1-ium [ACD/IUPAC Name]
4-[2'-(4-Ethoxyphenyl)-1H,3'H-2,5'-bibenzimidazol-6-yl]-1-methylpiperazin-1-ium [German] [ACD/IUPAC Name]
4-[2'-(4-Éthoxyphényl)-1H,3'H-2,5'-bibenzimidazol-6-yl]-1-méthylpipérazin-1-ium [French] [ACD/IUPAC Name]
Piperazinium, 4-[2'-(4-ethoxyphenyl)[2,6'-bi-1H-benzimidazol]-6-yl]-1-methyl- [ACD/Index Name]

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

ZINC00642917 [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) =  4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  727.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  318.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-017  (Modified Grain method)
    Subcooled liquid VP: 3.11E-014 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):  0.2238
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5381 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.33E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.071E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.34  (KowWin est)
  Log Kaw used:  -17.662  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.002
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2535
   Biowin2 (Non-Linear Model)     :   0.0036
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6313  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6959  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3973
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7031
 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):  4.15E-012 Pa (3.11E-014 mm Hg)
  Log Koa (Koawin est  ): 22.002
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.23E+005 
       Octanol/air (Koa) model:  2.47E+009 
   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 = 331.5367 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.229 Min
   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    :  1.933E+006
      Log Koc:  6.286 

 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 = 2.641 (BCF = 437.2)
       log Kow used: 4.34 (estimated)

 Volatilization from Water:
    Henry LC:  5.33E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.337E+016  hours   (9.737E+014 days)
    Half-Life from Model Lake : 2.549E+017  hours   (1.062E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              47.43  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    46.97  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       6.33e-006       0.774        1000       
   Water     3.73            4.32e+003    1000       
   Soil      92.4            8.64e+003    1000       
   Sediment  3.84            3.89e+004    0          
     Persistence Time: 8.41e+003 hr

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