ChemSpider 2D Image | 1,4,8,11-Tetraazaundecane | C7H20N4

1,4,8,11-Tetraazaundecane

  • Molecular FormulaC7H20N4
  • Average mass160.260 Da
  • Monoisotopic mass160.168793 Da
  • ChemSpider ID70844

More details:






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

1,3-Propanediamine, N,N'-bis(2-aminoethyl)-
1,3-Propanediamine, N1,N3-bis(2-aminoethyl)- [ACD/Index Name]
1,4,8,11-Tetraazaundecane
225-254-1 [EINECS]
4741-99-5 [RN]
MFCD00008174 [MDL number]
N,N′-Bis(2-aminoethyl)-1,3-propanediamine
N,N'-Bis(2-aminoethyl)-1,3-propandiamin [German] [ACD/IUPAC Name]
N,N'-Bis(2-aminoethyl)-1,3-propanediamine [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3J941O9333 [DBID]
14503_FLUKA [DBID]
333131_ALDRICH [DBID]
AI3-61714 [DBID]
CCRIS 4693 [DBID]
CHEBI:30348 [DBID]
NSC 19173 [DBID]
NSC 3507 [DBID]
NSC19173 [DBID]
UNII:3J941O9333 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 287.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.6±3.0 kJ/mol
Flash Point: 156.5±22.0 °C
Index of Refraction: 1.488
Molar Refractivity: 48.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 6
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: -1.99
ACD/LogD (pH 5.5): -7.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.89
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 76 Å2
Polarizability: 19.3±0.5 10-24cm3
Surface Tension: 39.8±3.0 dyne/cm
Molar Volume: 169.1±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) =  -2.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  277.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  78.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00197  (Modified Grain method)
    Subcooled liquid VP: 0.00631 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: -2.16 (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 :   1.23E-016  atm-m3/mole
   Group Method:   9.52E-019  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.154E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.16  (KowWin est)
  Log Kaw used:  -14.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.139
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2866
   Biowin2 (Non-Linear Model)     :   0.9944
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9428  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7896  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7144
   Biowin6 (MITI Non-Linear Model):   0.4421
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.7272
 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):  0.841 Pa (0.00631 mm Hg)
  Log Koa (Koawin est  ): 12.139
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.57E-006 
       Octanol/air (Koa) model:  0.338 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000129 
       Mackay model           :  0.000285 
       Octanol/air (Koa) model:  0.964 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 233.5172 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.550 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000207 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  571.7
      Log Koc:  2.757 

 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: -2.16 (estimated)

 Volatilization from Water:
    Henry LC:  9.52E-019 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.786E+014  hours   (3.244E+013 days)
    Half-Life from Model Lake : 8.493E+015  hours   (3.539E+014 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       2.24e-011       1.1          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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