ChemSpider 2D Image | 1-[(2-Methyl-1H-indol-3-yl)methyl]-4-(2-pyridiniumyl)piperazin-1-ium | C19H24N4

1-[(2-Methyl-1H-indol-3-yl)methyl]-4-(2-pyridiniumyl)piperazin-1-ium

  • Molecular FormulaC19H24N4
  • Average mass308.420 Da
  • Monoisotopic mass308.199005 Da
  • ChemSpider ID5376839

  • Charge - Charge

More details:

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

1-[(2-Methyl-1H-indol-3-yl)methyl]-4-(2-pyridiniumyl)piperazin-1-ium [ACD/IUPAC Name]
1-[(2-Methyl-1H-indol-3-yl)methyl]-4-(2-pyridiniumyl)piperazin-1-ium [German] [ACD/IUPAC Name]
1-[(2-Méthyl-1H-indol-3-yl)méthyl]-4-(2-pyridiniumyl)pipérazin-1-ium [French] [ACD/IUPAC Name]
Piperazinium, 1-[(2-methyl-1H-indol-3-yl)methyl]-4-(2-pyridiniumyl)- [ACD/Index Name]

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

ZINC02490706 [DBID]

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

Density:
Boiling Point: 510.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.2±3.0 kJ/mol
Flash Point: 262.7±30.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.77
ACD/LogD (pH 5.5): 0.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.54
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 14.72
ACD/KOC (pH 7.4): 131.31
Polar Surface Area: 38 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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.48E-009  (Modified Grain method)
    Subcooled liquid VP: 2.18E-007 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):  225.2
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7218.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.77E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.230E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -13.710  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.880
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0913
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7234  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7424  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2722
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2952
 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):  2.91E-005 Pa (2.18E-007 mm Hg)
  Log Koa (Koawin est  ): 16.880
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.103 
       Octanol/air (Koa) model:  1.86E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.788 
       Mackay model           :  0.892 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 345.3682 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.298 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.84 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.734E+005
      Log Koc:  5.239 

 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 = 1.741 (BCF = 55.05)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  4.77E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.149E+012  hours   (8.952E+010 days)
    Half-Life from Model Lake : 2.344E+013  hours   (9.766E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               7.42  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.29  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       5.89e-009       0.743        1000       
   Water     5.91            4.32e+003    1000       
   Soil      93.8            8.64e+003    1000       
   Sediment  0.259           3.89e+004    0          
     Persistence Time: 6.95e+003 hr

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