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ChemSpider 2D Image | 1-(Aminooxy)-2-hydroxy-1-propanone | C3H7NO3

1-(Aminooxy)-2-hydroxy-1-propanone

  • Molecular FormulaC3H7NO3
  • Average mass105.093 Da
  • Monoisotopic mass105.042595 Da
  • ChemSpider ID4903729

More details:

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

1-(Aminooxy)-2-hydroxy-1-propanon [German] [ACD/IUPAC Name]
1-(Aminooxy)-2-hydroxy-1-propanone [ACD/IUPAC Name]
1-(Aminooxy)-2-hydroxy-1-propanone [French] [ACD/IUPAC Name]
1-Propanone, 1-(aminooxy)-2-hydroxy- [ACD/Index Name]
515-98-0 [RN]
957296-53-6 [RN]
Ammonium lactate [USAN] [Wiki]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 203.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.9 mmHg at 25°C
Enthalpy of Vaporization: 51.2±6.0 kJ/mol
Flash Point: 76.9±27.9 °C
Index of Refraction: 1.460
Molar Refractivity: 22.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.06
ACD/LogD (pH 5.5): -0.84
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.28
ACD/LogD (pH 7.4): -0.84
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.28
Polar Surface Area: 73 Å2
Polarizability: 9.0±0.5 10-24cm3
Surface Tension: 48.6±3.0 dyne/cm
Molar Volume: 83.1±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) =  -2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  179.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  6.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.243  (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: -2.40 (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 :   9.32E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.360E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.40  (KowWin est)
  Log Kaw used:  -5.419  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.019
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8562
   Biowin2 (Non-Linear Model)     :   0.9330
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1269  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8256  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5104
   Biowin6 (MITI Non-Linear Model):   0.6024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7234
 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):  28.8 Pa (0.216 mm Hg)
  Log Koa (Koawin est  ): 3.019
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04E-007 
       Octanol/air (Koa) model:  2.56E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.76E-006 
       Mackay model           :  8.33E-006 
       Octanol/air (Koa) model:  2.05E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.4122 E-12 cm3/molecule-sec
      Half-Life =     0.457 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.482 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.05E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.540E+001  L/mol-sec
  Kb Half-Life at pH 8:       4.240  hours  
  Kb Half-Life at pH 7:       1.767  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -2.40 (estimated)

 Volatilization from Water:
    Henry LC:  9.32E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6441  hours   (268.4 days)
    Half-Life from Model Lake : 7.035E+004  hours   (2931 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.869           11           1000       
   Water     44.5            360          1000       
   Soil      54.5            720          1000       
   Sediment  0.0814          3.24e+003    0          
     Persistence Time: 406 hr

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