ChemSpider 2D Image | N,N,N,N',N',N'-Hexamethyl-1,5-pentanediaminium | C11H28N2

N,N,N,N',N',N'-Hexamethyl-1,5-pentanediaminium

  • Molecular FormulaC11H28N2
  • Average mass188.352 Da
  • Monoisotopic mass188.224152 Da
  • ChemSpider ID10458

  • Charge - Charge

More details:

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

1,5-Pentanediaminium, N1,N1,N1,N5,N5,N5-hexamethyl- [ACD/Index Name]
N,N,N,N',N',N'-Hexamethyl-1,5-pentandiaminium [German] [ACD/IUPAC Name]
N,N,N,N',N',N'-Hexamethyl-1,5-pentanediaminium [ACD/IUPAC Name]
N,N,N,N',N',N'-Hexaméthyl-1,5-pentanediaminium [French] [ACD/IUPAC Name]
1,5-pentanediylbis(trimethylaminium)
2365-25-5 [RN]
N(1),N(1),N(1),N(5),N(5),N(5)-hexamethylpentane-1,5-bis(aminium)
N,N,N,N',N',N'-hexamethylpentane-1,5-bis(aminium)
Pentamethonium
Pentamethonum
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC148337 [DBID]
NSC148343 [DBID]
  • Miscellaneous

    • Chemical Class:

      A quarternary ammonium cation that is cadaverine in which the terminal amino hydrogens are substituted methyl groups. Its bromide and iodide salt exhibits ganglionic blocking activity and used in the treatment of hypertension. ChEBI CHEBI:166825

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: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -4.44
ACD/LogD (pH 5.5): -5.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.83
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) =  -7.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.94E-012  (Modified Grain method)
    Subcooled liquid VP: 1.33E-009 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: -7.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.1561 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.35E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.720E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -7.23  (KowWin est)
  Log Kaw used:  -13.522  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.292
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6579
   Biowin2 (Non-Linear Model)     :   0.5827
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7829  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5760  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3921
   Biowin6 (MITI Non-Linear Model):   0.4030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0509
 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):  1.77E-007 Pa (1.33E-009 mm Hg)
  Log Koa (Koawin est  ): 6.292
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.9 
       Octanol/air (Koa) model:  4.81E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  3.85E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.1960 E-12 cm3/molecule-sec
      Half-Life =     0.322 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.866 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    :  461.8
      Log Koc:  2.664 

 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: -7.23 (estimated)

 Volatilization from Water:
    Henry LC:  7.35E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.093E+012  hours   (4.555E+010 days)
    Half-Life from Model Lake : 1.193E+013  hours   (4.969E+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       1.81e-005       7.73         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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