ChemSpider 2D Image | N'-(2-Aminoethyl)-N,N-dimethyl-1,3-propanediamine | C7H19N3

N'-(2-Aminoethyl)-N,N-dimethyl-1,3-propanediamine

  • Molecular FormulaC7H19N3
  • Average mass145.246 Da
  • Monoisotopic mass145.157898 Da
  • ChemSpider ID17575873

More details:

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

1,3-Propanediamine, N3-(2-aminoethyl)-N1,N1-dimethyl- [ACD/Index Name]
N'-(2-Aminoethyl)-N,N-dimethyl-1,3-propandiamin [German] [ACD/IUPAC Name]
N'-(2-Aminoethyl)-N,N-dimethyl-1,3-propanediamine [ACD/IUPAC Name]
N'-(2-Aminoéthyl)-N,N-diméthyl-1,3-propanediamine [French] [ACD/IUPAC Name]
N'-(2-Aminoethyl)-N,N-dimethylpropane-1,3-diamine
{3-[(2-aminoethyl)amino]propyl}dimethylamine
24229-48-9 [RN]
MFCD09261510
n-(2-Amino-ethyl)-n',n'-dimethyl-propane-1,3-diamine

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

Density: 0.9±0.1 g/cm3
Boiling Point: 217.8±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.4±3.0 kJ/mol
Flash Point: 85.6±18.4 °C
Index of Refraction: 1.465
Molar Refractivity: 45.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -0.78
ACD/LogD (pH 5.5): -4.87
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 41 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 33.2±3.0 dyne/cm
Molar Volume: 163.8±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) =  -0.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  215.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.141  (Modified Grain method)
    Subcooled liquid VP: 0.155 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: -0.96 (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 :   1.99E-012  atm-m3/mole
   Group Method:   2.74E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.695E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.96  (KowWin est)
  Log Kaw used:  -10.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.130
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7808
   Biowin2 (Non-Linear Model)     :   0.7197
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6723  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4367  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5097
   Biowin6 (MITI Non-Linear Model):   0.2911
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0866
 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):  20.7 Pa (0.155 mm Hg)
  Log Koa (Koawin est  ): 9.130
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.45E-007 
       Octanol/air (Koa) model:  0.000331 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.24E-006 
       Mackay model           :  1.16E-005 
       Octanol/air (Koa) model:  0.0258 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 196.6788 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.653 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.43E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  259.8
      Log Koc:  2.415 

 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: -0.96 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.575E+009  hours   (1.073E+008 days)
    Half-Life from Model Lake : 2.809E+010  hours   (1.171E+009 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       3.84e-006       1.31         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

Click to predict properties on the Chemicalize site


Advertisement