ChemSpider 2D Image | 4-Amino-3-oxo-1,2-oxazolidine-5-carboxamide | C4H7N3O3

4-Amino-3-oxo-1,2-oxazolidine-5-carboxamide

  • Molecular FormulaC4H7N3O3
  • Average mass145.117 Da
  • Monoisotopic mass145.048737 Da
  • ChemSpider ID284736

More details:

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

4-Amino-3-oxo-1,2-oxazolidin-5-carboxamid [German] [ACD/IUPAC Name]
4-Amino-3-oxo-1,2-oxazolidine-5-carboxamide [ACD/IUPAC Name]
4-Amino-3-oxo-1,2-oxazolidine-5-carboxamide [French] [ACD/IUPAC Name]
5-Isoxazolidinecarboxamide, 4-amino-3-oxo- [ACD/Index Name]
4-amino-3-oxoisoxazolidine-5-carboxamide
5-Carboxamidocycloserine
5-ISOXAZOLIDINECARBOXAMIDE, 4-AMINO-3-OXO- (9CI)
5-ISOXAZOLIDINECARBOXAMIDE,4-AMINO-3-OXO-
672942-93-7 [RN]
MFCD18821880

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

NSC274236 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.535
Molar Refractivity: 30.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 5
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: -2.77
ACD/LogD (pH 5.5): -2.80
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 107 Å2
Polarizability: 12.1±0.5 10-24cm3
Surface Tension: 61.2±3.0 dyne/cm
Molar Volume: 98.3±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) =  -3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.14E-007  (Modified Grain method)
    Subcooled liquid VP: 8.77E-006 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: -3.79 (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 :   1.11E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.996E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.79  (KowWin est)
  Log Kaw used:  -12.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.553
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0424
   Biowin2 (Non-Linear Model)     :   0.9914
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8487  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8871  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4652
   Biowin6 (MITI Non-Linear Model):   0.2106
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5244
 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):  0.00117 Pa (8.77E-006 mm Hg)
  Log Koa (Koawin est  ): 8.553
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00257 
       Octanol/air (Koa) model:  8.77E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0848 
       Mackay model           :  0.17 
       Octanol/air (Koa) model:  0.00697 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.9283 E-12 cm3/molecule-sec
      Half-Life =     0.170 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.040 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.128 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.71
      Log Koc:  1.337 

 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: -3.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.354E+010  hours   (2.648E+009 days)
    Half-Life from Model Lake : 6.932E+011  hours   (2.888E+010 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       2.92e-007       4.08         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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