ChemSpider 2D Image | N-[3-({3-[(3-Aminopropyl)amino]propyl}amino)propyl]-1,4-butanediamine | C13H33N5

N-[3-({3-[(3-Aminopropyl)amino]propyl}amino)propyl]-1,4-butanediamine

  • Molecular FormulaC13H33N5
  • Average mass259.435 Da
  • Monoisotopic mass259.273590 Da
  • ChemSpider ID170297

More details:

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

1,4-Butanediamine, N-(3-((3-((3-aminopropyl)amino)propyl)amino)propyl)-
1,4-Butanediamine, N1-[3-[[3-[(3-aminopropyl)amino]propyl]amino]propyl]- [ACD/Index Name]
N-[3-({3-[(3-Aminopropyl)amino]propyl}amino)propyl]-1,4-butandiamin [German] [ACD/IUPAC Name]
N-[3-({3-[(3-Aminopropyl)amino]propyl}amino)propyl]-1,4-butanediamine [ACD/IUPAC Name]
N-[3-({3-[(3-Aminopropyl)amino]propyl}amino)propyl]-1,4-butanediamine [French] [ACD/IUPAC Name]
(4-AMINOBUTYL)[3-({3-[(3-AMINOPROPYL)AMINO]PROPYL}AMINO)PROPYL]AMINE
1,16-diamino-4,8,12-triazahexadecane
84807-66-9 [RN]
Homocaldopentamine

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

Density: 0.9±0.1 g/cm3
Boiling Point: 402.9±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.4±3.0 kJ/mol
Flash Point: 233.4±23.4 °C
Index of Refraction: 1.490
Molar Refractivity: 80.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 7
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: -1.09
ACD/LogD (pH 5.5): -8.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 88 Å2
Polarizability: 31.8±0.5 10-24cm3
Surface Tension: 38.8±3.0 dyne/cm
Molar Volume: 276.9±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-006  (Modified Grain method)
    Subcooled liquid VP: 2.56E-005 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):  8.537e+005
       log Kow used: -0.70 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-019  atm-m3/mole
   Group Method:   2.34E-022  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.398E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.70  (KowWin est)
  Log Kaw used:  -17.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.628
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3932
   Biowin2 (Non-Linear Model)     :   0.9924
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7480  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6898  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7491
   Biowin6 (MITI Non-Linear Model):   0.3093
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  2.0604
 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):  0.00341 Pa (2.56E-005 mm Hg)
  Log Koa (Koawin est  ): 16.628
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000879 
       Octanol/air (Koa) model:  1.04E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0308 
       Mackay model           :  0.0657 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 323.5375 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.803 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0482 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.343E+004
      Log Koc:  4.370 

 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: -0.70 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-022 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  4.03E+018  hours   (1.679E+017 days)
    Half-Life from Model Lake : 4.396E+019  hours   (1.832E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.4e-015        0.793        1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

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