ChemSpider 2D Image | 3-(2,4-Dioxo-1-imidazolidinyl)alanine | C6H9N3O4

3-(2,4-Dioxo-1-imidazolidinyl)alanine

  • Molecular FormulaC6H9N3O4
  • Average mass187.153 Da
  • Monoisotopic mass187.059311 Da
  • ChemSpider ID2299821

More details:

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

3-(2,4-Dioxo-1-imidazolidinyl)alanin [German] [ACD/IUPAC Name]
3-(2,4-Dioxo-1-imidazolidinyl)alanine [ACD/IUPAC Name]
3-(2,4-Dioxo-1-imidazolidinyl)alanine [French] [ACD/IUPAC Name]
3-(2,4-Dioxoimidazolidin-1-yl)alanine
Alanine, 3-(2,4-dioxo-1-imidazolidinyl)- [ACD/Index Name]
2-amino-3-(2,4-dioxoimidazolidin-1-yl)propanoic acid
2-Amino-3-(2,4-dioxo-imidazolidin-1-yl)-propionic acid
2-Amino-3-(3,5-dioxo-[1,2,4]oxadiazolidin-2-yl)-propionic acid
95657-12-8 [RN]
Dan-3,2,4-imidazole
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.573
Molar Refractivity: 40.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -1.39
ACD/LogD (pH 5.5): -3.91
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 113 Å2
Polarizability: 15.9±0.5 10-24cm3
Surface Tension: 73.1±3.0 dyne/cm
Molar Volume: 121.6±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) =  -4.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  309.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.52E-012  (Modified Grain method)
    Subcooled liquid VP: 1.15E-008 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):  2.434e+005
       log Kow used: -4.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  89317 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Imides-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.98E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.608E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.75  (KowWin est)
  Log Kaw used:  -14.545  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.795
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8850
   Biowin2 (Non-Linear Model)     :   0.8913
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1746  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0066  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3883
   Biowin6 (MITI Non-Linear Model):   0.1883
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9403
 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):  1.53E-006 Pa (1.15E-008 mm Hg)
  Log Koa (Koawin est  ): 9.795
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96 
       Octanol/air (Koa) model:  0.00153 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.109 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.7120 E-12 cm3/molecule-sec
      Half-Life =     0.229 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.748 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (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: -4.75 (estimated)

 Volatilization from Water:
    Henry LC:  6.98E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.148E+013  hours   (4.781E+011 days)
    Half-Life from Model Lake : 1.252E+014  hours   (5.216E+012 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       3.07e-007       5.5          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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