ChemSpider 2D Image | 2-(Aminooxy)-N,N-diethylethanamine | C6H16N2O

2-(Aminooxy)-N,N-diethylethanamine

  • Molecular FormulaC6H16N2O
  • Average mass132.204 Da
  • Monoisotopic mass132.126266 Da
  • ChemSpider ID163662

More details:

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

2-(Aminooxy)-N,N-diethylethanamin [German] [ACD/IUPAC Name]
2-(Aminooxy)-N,N-diethylethanamine [ACD/IUPAC Name]
2-(Aminooxy)-N,N-diéthyléthanamine [French] [ACD/IUPAC Name]
Ethanamine, 2-(aminooxy)-N,N-diethyl- [ACD/Index Name]
6006-10-6 [RN]
O-Deaeha
O-β-diethylaminoethylhydroxylamine

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

Density: 0.9±0.1 g/cm3
Boiling Point: 194.4±23.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.1±3.0 kJ/mol
Flash Point: 71.4±22.6 °C
Index of Refraction: 1.449
Molar Refractivity: 38.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.99
ACD/LogD (pH 5.5): -2.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 38 Å2
Polarizability: 15.4±0.5 10-24cm3
Surface Tension: 32.3±3.0 dyne/cm
Molar Volume: 144.9±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) =  0.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  178.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  6.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.333e+005
       log Kow used: 0.28 (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 :   2.57E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.360E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.28  (KowWin est)
  Log Kaw used:  -6.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.259
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4793
   Biowin2 (Non-Linear Model)     :   0.2513
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6522  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3690  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4325
   Biowin6 (MITI Non-Linear Model):   0.4076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2940
 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):  125 Pa (0.938 mm Hg)
  Log Koa (Koawin est  ): 7.259
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.4E-008 
       Octanol/air (Koa) model:  4.46E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.66E-007 
       Mackay model           :  1.92E-006 
       Octanol/air (Koa) model:  0.000356 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.5978 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.110 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.39E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  364.6
      Log Koc:  2.562 

 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: 0.28 (estimated)

 Volatilization from Water:
    Henry LC:  2.57E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.619E+005  hours   (1.091E+004 days)
    Half-Life from Model Lake : 2.858E+006  hours   (1.191E+005 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       0.0296          2.22         1000       
   Water     46.4            900          1000       
   Soil      53.4            1.8e+003     1000       
   Sediment  0.0908          8.1e+003     0          
     Persistence Time: 890 hr

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