ChemSpider 2D Image | 5-Hydroxy-5-methylhydantoin | C4H6N2O3

5-Hydroxy-5-methylhydantoin

  • Molecular FormulaC4H6N2O3
  • Average mass130.102 Da
  • Monoisotopic mass130.037842 Da
  • ChemSpider ID2282960

More details:

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

10045-58-6 [RN]
2,4-Imidazolidinedione, 5-hydroxy-5-methyl- [ACD/Index Name]
5-Hydroxy-5-methyl-2,4-imidazolidindion [German] [ACD/IUPAC Name]
5-Hydroxy-5-methyl-2,4-imidazolidinedione [ACD/IUPAC Name]
5-Hydroxy-5-méthyl-2,4-imidazolidinedione [French] [ACD/IUPAC Name]
5-Hydroxy-5-methylhydantoin
5-Hydroxy-5-methylimidazolidine-2,4-dione
'10045-58-6 [EINECS]
2,4-Imidazolidinedione,5-hydroxy-5-methyl-
5-Hydroxy-5-methyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 1.517
    Molar Refractivity: 27.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -1.84
    ACD/LogD (pH 5.5): -1.59
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.24
    ACD/LogD (pH 7.4): -1.66
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.77
    Polar Surface Area: 78 Å2
    Polarizability: 10.7±0.5 10-24cm3
    Surface Tension: 53.0±3.0 dyne/cm
    Molar Volume: 89.2±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) =  -1.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-008  (Modified Grain method)
    Subcooled liquid VP: 3.78E-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):  8.996e+004
       log Kow used: -1.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9522e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.48E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.892E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.52  (KowWin est)
  Log Kaw used:  -6.577  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.057
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5017
   Biowin2 (Non-Linear Model)     :   0.3631
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6995  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5066  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3931
   Biowin6 (MITI Non-Linear Model):   0.3075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4223
 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):  5.04E-005 Pa (3.78E-007 mm Hg)
  Log Koa (Koawin est  ): 5.057
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0595 
       Octanol/air (Koa) model:  2.8E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.683 
       Mackay model           :  0.826 
       Octanol/air (Koa) model:  2.24E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.6704 E-12 cm3/molecule-sec
      Half-Life =     4.005 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    48.065 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.754 (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: -1.52 (estimated)

 Volatilization from Water:
    Henry LC:  6.48E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.031E+005  hours   (4294 days)
    Half-Life from Model Lake : 1.124E+006  hours   (4.685E+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       0.259           96.1         1000       
   Water     46.9            900          1000       
   Soil      52.7            1.8e+003     1000       
   Sediment  0.0901          8.1e+003     0          
     Persistence Time: 927 hr

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