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Search term: 470-44-0 (Found by approved synonym)

ChemSpider 2D Image | 4-Hydroxy-2,5-dioxo-4-imidazolidinecarboxylic acid | C4H4N2O5

4-Hydroxy-2,5-dioxo-4-imidazolidinecarboxylic acid

  • Molecular FormulaC4H4N2O5
  • Average mass160.085 Da
  • Monoisotopic mass160.012024 Da
  • ChemSpider ID84963

More details:






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

470-44-0 [RN]
4-Hydroxy-2,5-dioxo-4-imidazolidincarbonsäure [German] [ACD/IUPAC Name]
4-Hydroxy-2,5-dioxo-4-imidazolidinecarboxylic acid [ACD/IUPAC Name]
4-hydroxy-2,5-dioxo-imidazolidine-4-carboxylic acid
4-Hydroxy-2,5-dioxoimidazolidine-4-carboxylic acid
4-Imidazolidinecarboxylic acid, 4-hydroxy-2,5-dioxo- [ACD/Index Name]
Acide 4-hydroxy-2,5-dioxo-4-imidazolidinecarboxylique [French] [ACD/IUPAC Name]
4-IMIDAZOLIDINECARBOXYLIC ACID 4-HYDROXY-2,5-DIOXO-
4-IMIDAZOLIDINECARBOXYLIC ACID 4-HYDROXY-2,5-DIOXO-,(S)-
alloxanic acid

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

NSC39807 [DBID]

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

Density: 2.0±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.614
Molar Refractivity: 28.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -2.39
ACD/LogD (pH 5.5): -5.89
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.91
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 116 Å2
Polarizability: 11.3±0.5 10-24cm3
Surface Tension: 108.5±3.0 dyne/cm
Molar Volume: 81.4±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) =  -2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.02E-011  (Modified Grain method)
    Subcooled liquid VP: 3E-009 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):  1.811e+005
       log Kow used: -2.03 (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-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.63E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.839E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.03  (KowWin est)
  Log Kaw used:  -11.829  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.799
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5601
   Biowin2 (Non-Linear Model)     :   0.4147
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9979  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8489  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4847
   Biowin6 (MITI Non-Linear Model):   0.3630
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6886
 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):  4E-007 Pa (3E-009 mm Hg)
  Log Koa (Koawin est  ): 9.799
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.5 
       Octanol/air (Koa) model:  0.00155 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.11 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.6600 E-12 cm3/molecule-sec
      Half-Life =     4.021 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    48.253 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -2.03 (estimated)

 Volatilization from Water:
    Henry LC:  3.63E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.041E+010  hours   (8.503E+008 days)
    Half-Life from Model Lake : 2.226E+011  hours   (9.276E+009 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       0.000327        96.5         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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