ChemSpider 2D Image | N,N'-Bis(2-dimethylaminoethyl)-N,N'-dimethylpropane-1,3-diamine | C13H32N4

N,N'-Bis(2-dimethylaminoethyl)-N,N'-dimethylpropane-1,3-diamine

  • Molecular FormulaC13H32N4
  • Average mass244.420 Da
  • Monoisotopic mass244.262695 Da
  • ChemSpider ID476297

More details:

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

1,3-Propanediamine, N1,N3-bis[2-(dimethylamino)ethyl]-N1,N3-dimethyl- [ACD/Index Name]
N,N'-Bis(2-dimethylaminoethyl)-N,N'-dimethylpropane-1,3-diamine
N,N'-Bis[2-(dimethylamino)ethyl]-N,N'-dimethyl-1,3-propandiamin [German] [ACD/IUPAC Name]
N,N'-Bis[2-(dimethylamino)ethyl]-N,N'-dimethyl-1,3-propanediamine [ACD/IUPAC Name]
N,N'-Bis[2-(diméthylamino)éthyl]-N,N'-diméthyl-1,3-propanediamine [French] [ACD/IUPAC Name]
139258-71-2 [RN]
2,5,9,12-TETRAMETHYL-2,5,9,12-TETRAAZATRIDECANE

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

Density: 0.9±0.1 g/cm3
Boiling Point: 279.1±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.8±3.0 kJ/mol
Flash Point: 104.8±14.1 °C
Index of Refraction: 1.479
Molar Refractivity: 77.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 0.91
ACD/LogD (pH 5.5): -3.78
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.96
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 13 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 33.0±3.0 dyne/cm
Molar Volume: 272.1±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) =  -0.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  290.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  74.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00107  (Modified Grain method)
    Subcooled liquid VP: 0.00315 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):  5.447e+005
       log Kow used: -0.38 (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 :   1.38E-014  atm-m3/mole
   Group Method:   1.51E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.318E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.38  (KowWin est)
  Log Kaw used:  -12.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.869
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1899
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6398  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3431  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0060
   Biowin6 (MITI Non-Linear Model):   0.0084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.7588
 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):  0.42 Pa (0.00315 mm Hg)
  Log Koa (Koawin est  ): 11.869
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.14E-006 
       Octanol/air (Koa) model:  0.182 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000258 
       Mackay model           :  0.000571 
       Octanol/air (Koa) model:  0.936 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 337.1060 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.845 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000415 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2192
      Log Koc:  3.341 

 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: -0.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.062E+010  hours   (2.526E+009 days)
    Half-Life from Model Lake : 6.613E+011  hours   (2.755E+010 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       1.36e-007       0.762        1000       
   Water     53.6            4.32e+003    1000       
   Soil      46.3            8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.52e+003 hr

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