ChemSpider 2D Image | Oxaluric acid | C3H4N2O4

Oxaluric acid

  • Molecular FormulaC3H4N2O4
  • Average mass132.075 Da
  • Monoisotopic mass132.017105 Da
  • ChemSpider ID443

More details:

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

(Carbamoylamino)(oxo)acetic acid [ACD/IUPAC Name]
(Carbamoylamino)(oxo)essigsäure [German] [ACD/IUPAC Name]
585-05-7 [RN]
Acetic acid, [(aminocarbonyl)amino]oxo-
Acetic acid, 2-[(aminocarbonyl)amino]-2-oxo- [ACD/Index Name]
Acide (carbamoylamino)(oxo)acétique [French] [ACD/IUPAC Name]
Oxaluric acid
((aminocarbonyl)amino)oxo-Acetate
((aminocarbonyl)amino)oxo-Acetic acid
(2s)-(Carbamoylamino)(Hydroxy)ethanoic Acid
More...

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

C00802 [DBID]
CHEBI:16582 [DBID]
CPD-389 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.534
Molar Refractivity: 24.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -2.14
ACD/LogD (pH 5.5): -5.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 109 Å2
Polarizability: 9.8±0.5 10-24cm3
Surface Tension: 84.0±3.0 dyne/cm
Molar Volume: 79.4±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) =  -2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E-007  (Modified Grain method)
    Subcooled liquid VP: 6.62E-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):  3.633e+005
       log Kow used: -2.24 (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:
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.75E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.067E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.24  (KowWin est)
  Log Kaw used:  -12.712  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.472
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7574
   Biowin2 (Non-Linear Model)     :   0.8552
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2719  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0428  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5004
   Biowin6 (MITI Non-Linear Model):   0.4619
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0229
 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):  0.000883 Pa (6.62E-006 mm Hg)
  Log Koa (Koawin est  ): 10.472
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0034 
       Octanol/air (Koa) model:  0.00728 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.109 
       Mackay model           :  0.214 
       Octanol/air (Koa) model:  0.368 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.5200 E-12 cm3/molecule-sec
      Half-Life =     4.244 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    50.933 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.162 (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]:
    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: -2.24 (estimated)

 Volatilization from Water:
    Henry LC:  4.75E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.417E+011  hours   (5.902E+009 days)
    Half-Life from Model Lake : 1.545E+012  hours   (6.439E+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       1.94e-007       102          1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

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