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Search term: N4-bis(aminopropyl)spermidine (Found by synonym)
ChemSpider 2D Image | 4-Amino-N,N,N-tris(3-aminopropyl)-1-butanaminium | C13H34N5

4-Amino-N,N,N-tris(3-aminopropyl)-1-butanaminium

  • Molecular FormulaC13H34N5
  • Average mass260.442 Da
  • Monoisotopic mass260.280884 Da
  • ChemSpider ID8442015

  • Charge - Charge

More details:

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

1-Butanaminium, 4-amino-N,N,N-tris(3-aminopropyl)- [ACD/Index Name]
4-Amino-N,N,N-tris(3-aminopropyl)-1-butanaminium [ACD/IUPAC Name]
4-Amino-N,N,N-tris(3-aminopropyl)-1-butanaminium [German] [ACD/IUPAC Name]
4-Amino-N,N,N-tris(3-aminopropyl)-1-butanaminium [French] [ACD/IUPAC Name]
4,4-bis(3-aminopropyl)-1,8-diamino-4-azaoctane
4-amino-N,N,N-tris(3-aminopropyl)butan-1-aminium
C21010
N(4)-bis(3-aminopropyl)spermidine(1+)
N(4)-bis(aminopropyl)spermidine(1+)
N4-Bis(aminopropyl)spermidine
  • Miscellaneous

    • Chemical Class:

      A quaternary ammonium ion that is spermidine carrying two 3-aminopropyl substituents at the N-4 position. ChEBI CHEBI:83553

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: 5
#H bond donors: 8
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: -8.31
ACD/LogD (pH 5.5): -11.78
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -11.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 104 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) =  -4.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-011  (Modified Grain method)
    Subcooled liquid VP: 3.14E-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: -4.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.99E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.751E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.40  (KowWin est)
  Log Kaw used:  -24.611  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.211
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2389
   Biowin2 (Non-Linear Model)     :   0.9770
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7214  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6451  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7036
   Biowin6 (MITI Non-Linear Model):   0.4273
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4454
 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):  4.19E-007 Pa (3.14E-009 mm Hg)
  Log Koa (Koawin est  ): 20.211
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.17 
       Octanol/air (Koa) model:  3.99E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 176.5375 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.727 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.899E+004
      Log Koc:  4.278 

 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 = 1.850 (BCF = 70.79)
       log Kow used: -4.40 (estimated)

 Volatilization from Water:
    Henry LC:  5.99E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.577E+023  hours   (6.573E+021 days)
    Half-Life from Model Lake : 1.721E+024  hours   (7.17E+022 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       3.62e-017       1.45         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

Click to predict properties on the Chemicalize site


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