ChemSpider 2D Image | hexamethonium | C12H30N2

hexamethonium

  • Molecular FormulaC12H30N2
  • Average mass202.379 Da
  • Monoisotopic mass202.239807 Da
  • ChemSpider ID3478
  • Charge - Charge


More details:



Featured data source



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

1,6-hexanediaminium, N,N,N,N',N',N'-hexamethyl-
1,6-Hexanediaminium, N1,N1,N1,N6,N6,N6-hexamethyl- [ACD/Index Name]
a,w-Bis(trimethylammonium)hexane
Ammonium, hexamethylenebis(trimethyl-
Hexamethone
hexamethonium [Wiki]
Hexamethylenebis(trimethylammonium)
Hexanium
Hexathonide
Hexon
More...

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

PubChem Substance ID 24277842 [DBID]
C07510 [DBID]
DivK1c_000663 [DBID]
KBio1_000663 [DBID]
KBio2_002139 [DBID]
KBio2_004707 [DBID]
KBio2_007275 [DBID]
KBio3_001787 [DBID]
KBioGR_001462 [DBID]
KBioSS_002139 [DBID]
More...

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: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: -4.31
ACD/LogD (pH 5.5): -5.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.68
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 0 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) =  -6.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3E-012  (Modified Grain method)
    Subcooled liquid VP: 6.7E-010 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):  1e+006
       log Kow used: -6.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5448 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-cationic

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.76E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.989E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -6.74  (KowWin est)
  Log Kaw used:  -13.399  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.659
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6512
   Biowin2 (Non-Linear Model)     :   0.5337
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7519  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5557  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3997
   Biowin6 (MITI Non-Linear Model):   0.4089
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0769
 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):  8.93E-008 Pa (6.7E-010 mm Hg)
  Log Koa (Koawin est  ): 6.659
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  33.6 
       Octanol/air (Koa) model:  1.12E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  8.95E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.6091 E-12 cm3/molecule-sec
      Half-Life =     0.309 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.709 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  851.8
      Log Koc:  2.930 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -6.74 (estimated)

 Volatilization from Water:
    Henry LC:  9.76E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.534E+011  hours   (3.556E+010 days)
    Half-Life from Model Lake :  9.31E+012  hours   (3.879E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       4.92e-005       7.42         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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