ChemSpider 2D Image | 3-Amino-1,2-oxazol-5(4H)-one | C3H4N2O2

3-Amino-1,2-oxazol-5(4H)-one

  • Molecular FormulaC3H4N2O2
  • Average mass100.076 Da
  • Monoisotopic mass100.027275 Da
  • ChemSpider ID217575

More details:






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

3-Amino-1,2-oxazol-5(4H)-on [German] [ACD/IUPAC Name]
3-Amino-1,2-oxazol-5(4H)-one [ACD/IUPAC Name]
3-Amino-1,2-oxazol-5(4H)-one [French] [ACD/IUPAC Name]
5(4H)-Isoxazolone, 3-amino- [ACD/Index Name]
3-Aminoisoxazol-5(4H)-one
6950-32-9 [RN]
85497-06-9 [RN]

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

NCIOpen2_000037 [DBID]
NSC65738 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 180.4±23.0 °C at 760 mmHg
Vapour Pressure: 0.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.7±3.0 kJ/mol
Flash Point: 62.9±22.6 °C
Index of Refraction: 1.658
Molar Refractivity: 21.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.26
ACD/LogD (pH 5.5): -1.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.18
ACD/LogD (pH 7.4): -1.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.18
Polar Surface Area: 65 Å2
Polarizability: 8.3±0.5 10-24cm3
Surface Tension: 73.4±7.0 dyne/cm
Molar Volume: 57.1±7.0 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) =  -1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  241.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0261  (Modified Grain method)
    Subcooled liquid VP: 0.0406 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: -1.50 (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 :   1.31E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.437E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.50  (KowWin est)
  Log Kaw used:  -6.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.771
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6999
   Biowin2 (Non-Linear Model)     :   0.8303
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9780  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7033  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4341
   Biowin6 (MITI Non-Linear Model):   0.4683
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7161
 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):  5.41 Pa (0.0406 mm Hg)
  Log Koa (Koawin est  ): 4.771
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.54E-007 
       Octanol/air (Koa) model:  1.45E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2E-005 
       Mackay model           :  4.43E-005 
       Octanol/air (Koa) model:  1.16E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.2279 E-12 cm3/molecule-sec
      Half-Life =     0.504 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.046 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.22E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.15
      Log Koc:  1.047 

 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: -1.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.471E+004  hours   (1863 days)
    Half-Life from Model Lake : 4.879E+005  hours   (2.033E+004 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       0.257           12.1         1000       
   Water     40.5            360          1000       
   Soil      59.2            720          1000       
   Sediment  0.0741          3.24e+003    0          
     Persistence Time: 519 hr




                    

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