ChemSpider 2D Image | 2-(Aminomethyl)-2-ethyl-1,3-propanediamine | C6H17N3

2-(Aminomethyl)-2-ethyl-1,3-propanediamine

  • Molecular FormulaC6H17N3
  • Average mass131.219 Da
  • Monoisotopic mass131.142242 Da
  • ChemSpider ID10465919

More details:

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

1,3-Propanediamine, 2-(aminomethyl)-2-ethyl- [ACD/Index Name]
2-(Aminomethyl)-2-ethyl-1,3-propandiamin [German] [ACD/IUPAC Name]
2-(Aminomethyl)-2-ethyl-1,3-propanediamine [ACD/IUPAC Name]
2-(Aminométhyl)-2-éthyl-1,3-propanediamine [French] [ACD/IUPAC Name]
2-(Aminomethyl)-2-ethylpropane-1,3-diamine
54473-27-7 [RN]
MFCD19204191

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

Density: 0.9±0.0 g/cm3
Boiling Point: 274.7±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 51.3±0.0 kJ/mol
Flash Point: 133.4±0.0 °C
Index of Refraction: 1.495
Molar Refractivity: 40.4±0.0 cm3
#H bond acceptors: 3
#H bond donors: 6
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: -2.33
ACD/LogD (pH 5.5): -7.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.77
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 78 Å2
Polarizability: 16.0±0.0 10-24cm3
Surface Tension: 42.0±0.0 dyne/cm
Molar Volume: 138.7±0.0 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) =  -1.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  224.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0626  (Modified Grain method)
    Subcooled liquid VP: 0.0995 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: -1.24 (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 :   3.31E-013  atm-m3/mole
   Group Method:   1.73E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.081E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.24  (KowWin est)
  Log Kaw used:  -10.869  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.629
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9626
   Biowin2 (Non-Linear Model)     :   0.9400
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7704  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6348  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6873
   Biowin6 (MITI Non-Linear Model):   0.5051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0581
 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):  13.3 Pa (0.0995 mm Hg)
  Log Koa (Koawin est  ): 9.629
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.26E-007 
       Octanol/air (Koa) model:  0.00104 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.17E-006 
       Mackay model           :  1.81E-005 
       Octanol/air (Koa) model:  0.0771 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.3682 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.332 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.31E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  321.2
      Log Koc:  2.507 

 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: -1.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.877E+010  hours   (1.615E+009 days)
    Half-Life from Model Lake : 4.229E+011  hours   (1.762E+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       4.08e-007       2.66         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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