ChemSpider 2D Image | 4-Amino-1-hexylpyridinium | C11H19N2

4-Amino-1-hexylpyridinium

  • Molecular FormulaC11H19N2
  • Average mass179.281 Da
  • Monoisotopic mass179.154282 Da
  • ChemSpider ID2898927

  • Charge - Charge

More details:

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

4-Amino-1-hexylpyridinium [German] [ACD/IUPAC Name]
4-Amino-1-hexylpyridinium [ACD/IUPAC Name]
4-Amino-1-hexylpyridinium [French] [ACD/IUPAC Name]
Pyridinium, 4-amino-1-hexyl- [ACD/Index Name]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -3.90
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 30 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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  297.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000763  (Modified Grain method)
    Subcooled liquid VP: 0.00227 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):  188.8
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6507.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.19E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.534E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -5.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.938
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5369
   Biowin2 (Non-Linear Model)     :   0.5986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9664  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7498  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3014
   Biowin6 (MITI Non-Linear Model):   0.2263
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0908
 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):  0.303 Pa (0.00227 mm Hg)
  Log Koa (Koawin est  ): 7.938
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.91E-006 
       Octanol/air (Koa) model:  2.13E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000358 
       Mackay model           :  0.000792 
       Octanol/air (Koa) model:  0.0017 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.1308 E-12 cm3/molecule-sec
      Half-Life =     0.394 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.731 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000575 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1622
      Log Koc:  3.210 

 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 = 1.526 (BCF = 33.54)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  2.19E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3581  hours   (149.2 days)
    Half-Life from Model Lake : 3.918E+004  hours   (1632 days)

 Removal In Wastewater Treatment:
    Total removal:               4.87  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.706           9.46         1000       
   Water     24.1            360          1000       
   Soil      74.9            720          1000       
   Sediment  0.329           3.24e+003    0          
     Persistence Time: 497 hr

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