ChemSpider 2D Image | aminoethyl nitrate | C2H6N2O3

aminoethyl nitrate

  • Molecular FormulaC2H6N2O3
  • Average mass106.081 Da
  • Monoisotopic mass106.037842 Da
  • ChemSpider ID24220

More details:

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

2-Aminoethyl nitrat
2-Aminoethyl nitrate [ACD/IUPAC Name]
2-Aminoethylnitrat [German] [ACD/IUPAC Name]
646-02-6 [RN]
aminoethyl nitrate [INN]
aminoethylis nitras [Latin] [INN]
Ethanol, 2-amino-, nitrate (ester) [ACD/Index Name]
nitrate d'aminoéthyle [French] [INN]
Nitrate de 2-aminoéthyle [French] [ACD/IUPAC Name]
nitrato de aminoetilo [Spanish] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1066 [DBID]
  • Miscellaneous

    • Chemical Class:

      A nitrate ester resulting from the formal condensation of the hydroxy group of ethanolamine with the hydroxy group of nitric acid. It causes vasodilation by generating nitric oxide and is used for the treatment of angina pectoris and ischemic heart disease. ChEBI CHEBI:166870

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

Density: 1.3±0.1 g/cm3
Boiling Point: 164.1±23.0 °C at 760 mmHg
Vapour Pressure: 2.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.1±3.0 kJ/mol
Flash Point: 53.0±22.6 °C
Index of Refraction: 1.449
Molar Refractivity: 22.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.06
ACD/LogD (pH 5.5): -1.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.92
ACD/LogD (pH 7.4): -0.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 21.76
Polar Surface Area: 81 Å2
Polarizability: 9.0±0.5 10-24cm3
Surface Tension: 45.4±3.0 dyne/cm
Molar Volume: 84.4±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) =  -0.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  149.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -16.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.19  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -0.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.6171e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.71E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.848E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.22  (KowWin est)
  Log Kaw used:  -5.955  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.735
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8509
   Biowin2 (Non-Linear Model)     :   0.9316
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9892  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7380  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5287
   Biowin6 (MITI Non-Linear Model):   0.5094
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0654
 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):  512 Pa (3.84 mm Hg)
  Log Koa (Koawin est  ): 5.735
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.86E-009 
       Octanol/air (Koa) model:  1.33E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.12E-007 
       Mackay model           :  4.69E-007 
       Octanol/air (Koa) model:  1.07E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.1432 E-12 cm3/molecule-sec
      Half-Life =     4.991 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    59.888 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.4E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  32.9
      Log Koc:  1.517 

 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: -0.22 (estimated)

 Volatilization from Water:
    Henry LC:  2.71E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.225E+004  hours   (927.2 days)
    Half-Life from Model Lake : 2.428E+005  hours   (1.012E+004 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       0.588           120          1000       
   Water     39.4            360          1000       
   Soil      59.9            720          1000       
   Sediment  0.0725          3.24e+003    0          
     Persistence Time: 549 hr

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