ChemSpider 2D Image | (5S)-5-Hydroxy-1-methyl-2,4-imidazolidinedione | C4H6N2O3

(5S)-5-Hydroxy-1-methyl-2,4-imidazolidinedione

  • Molecular FormulaC4H6N2O3
  • Average mass130.102 Da
  • Monoisotopic mass130.037842 Da
  • ChemSpider ID8233092
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(5S)-5-Hydroxy-1-methyl-2,4-imidazolidindion [German] [ACD/IUPAC Name]
(5S)-5-Hydroxy-1-methyl-2,4-imidazolidinedione [ACD/IUPAC Name]
(5S)-5-Hydroxy-1-méthyl-2,4-imidazolidinedione [French] [ACD/IUPAC Name]
2,4-Imidazolidinedione, 5-hydroxy-1-methyl-, (5S)- [ACD/Index Name]
(S)-5-hydroxy-1-methylimidazolidine-2,4-dione
2,4-Imidazolidinedione, 5-hydroxy-1-methyl-, (5S)- (9CI)
2,4-Imidazolidinedione,5-hydroxy-1-methyl-,(5S)-(9CI)
680974-15-6 [RN]

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: 1.550
Molar Refractivity: 27.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -2.15
ACD/LogD (pH 5.5): -1.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.82
ACD/LogD (pH 7.4): -1.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.24
Polar Surface Area: 70 Å2
Polarizability: 10.8±0.5 10-24cm3
Surface Tension: 61.7±3.0 dyne/cm
Molar Volume: 85.8±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) =  -2.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.62E-009  (Modified Grain method)
    Subcooled liquid VP: 1.87E-007 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):  5.791e+005
       log Kow used: -2.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.3879e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.957E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.47  (KowWin est)
  Log Kaw used:  -6.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.889
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8443
   Biowin2 (Non-Linear Model)     :   0.9071
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0716  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7895  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4991
   Biowin6 (MITI Non-Linear Model):   0.4167
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9287
 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):  2.49E-005 Pa (1.87E-007 mm Hg)
  Log Koa (Koawin est  ): 3.889
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.12 
       Octanol/air (Koa) model:  1.9E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.813 
       Mackay model           :  0.906 
       Octanol/air (Koa) model:  1.52E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.0603 E-12 cm3/molecule-sec
      Half-Life =     0.666 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.992 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.859 (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: -2.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.241E+004  hours   (2601 days)
    Half-Life from Model Lake :  6.81E+005  hours   (2.837E+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       0.63            16           1000       
   Water     41.8            360          1000       
   Soil      57.5            720          1000       
   Sediment  0.0764          3.24e+003    0          
     Persistence Time: 474 hr




                    

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