ChemSpider 2D Image | N-(3-Ammoniopropyl)-1,3-propanediaminium | C6H20N3

N-(3-Ammoniopropyl)-1,3-propanediaminium

  • Molecular FormulaC6H20N3
  • Average mass134.242 Da
  • Monoisotopic mass134.164078 Da
  • ChemSpider ID5360162

  • Charge - Charge

More details:

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

1,3-Propanediamine, N1-(3-aminopropyl)-, conjugate triacid [ACD/Index Name]
N-(3-Ammoniopropyl)-1,3-propandiaminium [German] [ACD/IUPAC Name]
N-(3-Ammoniopropyl)-1,3-propanediaminium [ACD/IUPAC Name]
N-(3-Ammoniopropyl)-1,3-propanediaminium [French] [ACD/IUPAC Name]
N-3-aminopropyl-1,3-diaminopropane
sym-norspermidine
3,3'-Iminobispropylamine
bis(3-aminopropyl)amine
bis(3-azaniumylpropyl)azanium
bis(3-azaniumylpropyl)azanium trication
More...

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

ZINC01529642 [DBID]
  • Miscellaneous

    • Chemical Class:

      The ammonium ion resulting from deprotonation of all three amino groups of bis(3-aminopropyl)amine; major species at pH 7.3. ChEBI CHEBI:57920
      The ammonium ion resulting from protonation of all three amino groups of bis(3-aminopropyl)amine; major species at pH 7.3. ChEBI CHEBI:57920

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:
Boiling Point: 242.1±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 47.9±3.0 kJ/mol
Flash Point: 118.3±0.0 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: -1.14
ACD/LogD (pH 5.5): -6.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.66
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 72 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) =  -1.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  662.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-015  (Modified Grain method)
    Subcooled liquid VP: 1.64E-012 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: -1.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  142.89 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.59E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.427E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.42  (KowWin est)
  Log Kaw used:  -19.833  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.413
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6836
   Biowin2 (Non-Linear Model)     :   0.7507
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9025  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6541  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6000
   Biowin6 (MITI Non-Linear Model):   0.8149
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5543
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.19E-010 Pa (1.64E-012 mm Hg)
  Log Koa (Koawin est  ): 18.413
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.37E+004 
       Octanol/air (Koa) model:  6.35E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.5622 E-12 cm3/molecule-sec
      Half-Life =     0.235 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.817 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    :  297.7
      Log Koc:  2.474 

 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: -1.42 (estimated)

 Volatilization from Water:
    Henry LC:  3.59E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.89E+018  hours   (7.873E+016 days)
    Half-Life from Model Lake : 2.061E+019  hours   (8.589E+017 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       9.69e-009       5.64         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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