ChemSpider 2D Image | bis(3-aminopropyl)amine | C6H17N3

bis(3-aminopropyl)amine

  • Molecular FormulaC6H17N3
  • Average mass131.219 Da
  • Monoisotopic mass131.142242 Da
  • ChemSpider ID5729

More details:






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

1,3-Propanediamine, N- (3-aminopropyl)-
1,3-Propanediamine, N1-(3-aminopropyl)- [ACD/Index Name]
bis(3-aminopropyl)amine
bis-(3-amino-propyl)amine
N-(3-Aminopropyl)-1,3-propandiamin [German] [ACD/IUPAC Name]
N-(3-Aminopropyl)-1,3-propanediamine [ACD/IUPAC Name]
N-(3-Aminopropyl)-1,3-propanediamine [French] [ACD/IUPAC Name]
N-(3-AMINOPROPYL)PROPANE-1,3-DIAMINE
n,n-di(3-aminopropyl)amine
[56-18-8]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

14520_FLUKA [DBID]
AI3-25361 [DBID]
BRN 1071254 [DBID]
C03375 [DBID]
CCRIS 4826 [DBID]
CHEBI:16841 [DBID]
I1006_ALDRICH [DBID]
I7006_SIGMA [DBID]
MFCD00008214 [DBID]
NSC 7773 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      Danger Biosynth W-109255
      DANGER: CORROSIVE, POISON, burns skin and eyes Alfa Aesar L10985
      DANGER: CORROSIVE, POISON, irritates skin and eyes Alfa Aesar L10985
      GHS05; GHS06 Biosynth W-109255
      H302; H311; H314; H317; H330 Biosynth W-109255
      P260; P280; P284; P305+P351+P338; P310 Biosynth W-109255
  • Gas Chromatography
    • Retention Index (Kovats):

      1302 (estimated with error: 83) NIST Spectra mainlib_341342, replib_108526
      1930 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 200 C; CAS no: 56188; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri
      1948 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 180 C; CAS no: 56188; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63., Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 200 C; CAS no: 56188; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri
      1960 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 179 C; CAS no: 56188; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
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: 1.476
Molar Refractivity: 40.5±0.3 cm3
#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: 64 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 38.0±3.0 dyne/cm
Molar Volume: 143.7±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) =  -1.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  228.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0862  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -14 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.15 (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 :   5.47E-013  atm-m3/mole
   Group Method:   2.18E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.488E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.15  (KowWin est)
  Log Kaw used:  -10.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.500
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1466
   Biowin2 (Non-Linear Model)     :   0.9887
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9825  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7883  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7181
   Biowin6 (MITI Non-Linear Model):   0.6132
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.5239
 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):  10.8 Pa (0.081 mm Hg)
  Log Koa (Koawin est  ): 9.500
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.78E-007 
       Octanol/air (Koa) model:  0.000776 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1E-005 
       Mackay model           :  2.22E-005 
       Octanol/air (Koa) model:  0.0585 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 150.5622 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.852 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.61E-005 (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: -1.15 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.077E+010  hours   (1.282E+009 days)
    Half-Life from Model Lake : 3.356E+011  hours   (1.398E+010 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       5.14e-007       1.7          1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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