ChemSpider 2D Image | 4-(4-Cyano-2-ethyl-3-methylpyrido[1,2-a]benzimidazol-1-yl)-1-[2-(2,5-dimethyl-1H-pyrrol-1-yl)ethyl]piperazin-1-ium | C27H33N6

4-(4-Cyano-2-ethyl-3-methylpyrido[1,2-a]benzimidazol-1-yl)-1-[2-(2,5-dimethyl-1H-pyrrol-1-yl)ethyl]piperazin-1-ium

  • Molecular FormulaC27H33N6
  • Average mass441.591 Da
  • Monoisotopic mass441.276123 Da
  • ChemSpider ID3934743

  • Charge - Charge

More details:

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

4-(4-Cyan-2-ethyl-3-methylpyrido[1,2-a]benzimidazol-1-yl)-1-[2-(2,5-dimethyl-1H-pyrrol-1-yl)ethyl]piperazin-1-ium [German] [ACD/IUPAC Name]
4-(4-Cyano-2-ethyl-3-methylpyrido[1,2-a]benzimidazol-1-yl)-1-[2-(2,5-dimethyl-1H-pyrrol-1-yl)ethyl]piperazin-1-ium [ACD/IUPAC Name]
4-(4-Cyano-2-éthyl-3-méthylpyrido[1,2-a]benzimidazol-1-yl)-1-[2-(2,5-diméthyl-1H-pyrrol-1-yl)éthyl]pipérazin-1-ium [French] [ACD/IUPAC Name]
Piperazinium, 4-(4-cyano-2-ethyl-3-methylpyrido[1,2-a]benzimidazol-1-yl)-1-[2-(2,5-dimethyl-1H-pyrrol-1-yl)ethyl]- [ACD/Index Name]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.81
ACD/LogD (pH 5.5): 2.90
ACD/BCF (pH 5.5): 30.89
ACD/KOC (pH 5.5): 107.36
ACD/LogD (pH 7.4): 4.60
ACD/BCF (pH 7.4): 1531.08
ACD/KOC (pH 7.4): 5321.70
Polar Surface Area: 54 Å2
Polarizability:
Surface Tension:
Molar Volume:

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  643.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.46E-015  (Modified Grain method)
    Subcooled liquid VP: 5.47E-012 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):  0.001526
       log Kow used: 6.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.058311 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 :   6.76E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.214E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.65  (KowWin est)
  Log Kaw used:  -16.559  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.209
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6529
   Biowin2 (Non-Linear Model)     :   0.3228
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3341  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.2967  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4005
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.6310
 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):  7.29E-010 Pa (5.47E-012 mm Hg)
  Log Koa (Koawin est  ): 23.209
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.11E+003 
       Octanol/air (Koa) model:  3.97E+010 
   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 = 361.4614 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.305 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  6.88E+006
      Log Koc:  6.838 

 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 = 4.423 (BCF = 2.648e+004)
       log Kow used: 6.65 (estimated)

 Volatilization from Water:
    Henry LC:  6.76E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.818E+015  hours   (7.575E+013 days)
    Half-Life from Model Lake : 1.983E+016  hours   (8.264E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              93.61  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.83  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       2.07e-007       0.71         1000       
   Water     0.745           4.32e+003    1000       
   Soil      54.7            8.64e+003    1000       
   Sediment  44.5            3.89e+004    0          
     Persistence Time: 1.44e+004 hr

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