ChemSpider 2D Image | amino acetate | C2H5NO2

amino acetate

  • Molecular FormulaC2H5NO2
  • Average mass75.067 Da
  • Monoisotopic mass75.032028 Da
  • ChemSpider ID154203

More details:

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

1-(Aminooxy)ethanon [German] [ACD/IUPAC Name]
1-(Aminooxy)ethanone [ACD/IUPAC Name]
1-(Aminooxy)éthanone [French] [ACD/IUPAC Name]
amino acetate
Ethanone, 1-(aminooxy)- [ACD/Index Name]
19479-87-9 [RN]
631-61-8 [RN]
Ammonium acetate [ACD/IUPAC Name] [Wiki]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 99.0±23.0 °C at 760 mmHg
Vapour Pressure: 39.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.8±3.0 kJ/mol
Flash Point: 18.3±18.9 °C
Index of Refraction: 1.399
Molar Refractivity: 16.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.61
ACD/LogD (pH 5.5): -0.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.20
ACD/LogD (pH 7.4): -0.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.20
Polar Surface Area: 52 Å2
Polarizability: 6.6±0.5 10-24cm3
Surface Tension: 33.7±3.0 dyne/cm
Molar Volume: 68.7±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) =  -1.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  93.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -47.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  48.6  (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: -1.35 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.50E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.801E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.35  (KowWin est)
  Log Kaw used:  -4.735  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.385
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7118
   Biowin2 (Non-Linear Model)     :   0.8747
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0333  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7394  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4892
   Biowin6 (MITI Non-Linear Model):   0.5934
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7565
 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):  6.19E+003 Pa (46.4 mm Hg)
  Log Koa (Koawin est  ): 3.385
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.85E-010 
       Octanol/air (Koa) model:  5.96E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.75E-008 
       Mackay model           :  3.88E-008 
       Octanol/air (Koa) model:  4.77E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.0422 E-12 cm3/molecule-sec
      Half-Life =     0.508 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.100 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.82E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.272
      Log Koc:  0.631 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.910E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.634  days   
  Kb Half-Life at pH 7:      16.337  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.35 (estimated)

 Volatilization from Water:
    Henry LC:  4.5E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1128  hours   (47.01 days)
    Half-Life from Model Lake : 1.238E+004  hours   (515.8 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.39            12.2         1000       
   Water     46.9            360          1000       
   Soil      51.6            720          1000       
   Sediment  0.0859          3.24e+003    0          
     Persistence Time: 358 hr


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