ChemSpider 2D Image | N,N,N,N',N'-Pentamethyl-N'-[3-(trimethylammonio)propyl]-1,4-butanediaminium | C15H38N3

N,N,N,N',N'-Pentamethyl-N'-[3-(trimethylammonio)propyl]-1,4-butanediaminium

  • Molecular FormulaC15H38N3
  • Average mass260.481 Da
  • Monoisotopic mass260.304932 Da
  • ChemSpider ID116214

  • Charge - Charge

More details:

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

1,4-Butanediaminium, N,N,N,N',N'-pentamethyl-N'-(3-(trimethylammonio)propyl)-
1,4-Butanediaminium, N1,N1,N1,N4,N4-pentamethyl-N4-[3-(trimethylammonio)propyl]- [ACD/Index Name]
N,N,N,N',N'-Pentamethyl-N'-[3-(trimethylammonio)propyl]-1,4-butandiaminium [German] [ACD/IUPAC Name]
N,N,N,N',N'-Pentamethyl-N'-[3-(trimethylammonio)propyl]-1,4-butanediaminium [ACD/IUPAC Name]
N,N,N,N',N'-Pentaméthyl-N'-[3-(triméthylammonio)propyl]-1,4-butanediaminium [French] [ACD/IUPAC Name]
132210-30-1 [RN]
N-Methylated spermidine
N-Octamethylspermidine

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: 3
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: -5.36
ACD/LogD (pH 5.5): -7.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.76
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) =  -11.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  758.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  333.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-018  (Modified Grain method)
    Subcooled liquid VP: 4.38E-015 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: -11.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.21662 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.53E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.799E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -11.75  (KowWin est)
  Log Kaw used:  -17.646  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.896
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6235
   Biowin2 (Non-Linear Model)     :   0.3340
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6235  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4719  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2771
   Biowin6 (MITI Non-Linear Model):   0.1712
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0563
 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):  5.84E-013 Pa (4.38E-015 mm Hg)
  Log Koa (Koawin est  ): 5.896
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.14E+006 
       Octanol/air (Koa) model:  1.93E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1.55E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.0937 E-12 cm3/molecule-sec
      Half-Life =     0.187 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.248 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2194
      Log Koc:  3.341 

 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: -11.75 (estimated)

 Volatilization from Water:
    Henry LC:  5.53E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.709E+016  hours   (7.12E+014 days)
    Half-Life from Model Lake : 1.864E+017  hours   (7.767E+015 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       0.000443        4.5          1000       
   Water     46.5            900          1000       
   Soil      53.4            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 972 hr

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