ChemSpider 2D Image | 5,5-Dimethylhydantoin | C5H8N2O2

5,5-Dimethylhydantoin

  • Molecular FormulaC5H8N2O2
  • Average mass128.129 Da
  • Monoisotopic mass128.058578 Da
  • ChemSpider ID6246

More details:






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

2,4-Imidazolidinedione, 5,5-dimethyl- [ACD/Index Name]
201-051-3 [EINECS]
5,5-Dimethyl hydantoin
5,5-Dimethyl-2,4-imidazolidindion [German] [ACD/IUPAC Name]
5,5-Dimethyl-2,4-imidazolidinedione [ACD/IUPAC Name]
5,5-Diméthyl-2,4-imidazolidinedione [French] [ACD/IUPAC Name]
5,5-Dimethylhydantoin
5,5-dimethylimidazolidine-2,4-dione
77-71-4 [RN]
MFCD00005266 [MDL number]
More...

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

34032MQ9RO [DBID]
40670_FLUKA [DBID]
AI3-61127 [DBID]
BRN 0002827 [DBID]
CCRIS 4693 [DBID]
D161403_ALDRICH [DBID]
HSDB 5216 [DBID]
NSC 8652 [DBID]
NSC8652 [DBID]
ST5409571 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.449
Molar Refractivity: 30.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.66
ACD/LogD (pH 5.5): -0.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.11
ACD/LogD (pH 7.4): -0.69
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.98
Polar Surface Area: 58 Å2
Polarizability: 11.9±0.5 10-24cm3
Surface Tension: 30.5±3.0 dyne/cm
Molar Volume: 112.2±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) =  -0.27
    Log Kow (Exper. database match) =  -0.48
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-006  (Modified Grain method)
    MP  (exp database):  178 deg C
    Subcooled liquid VP: 5.28E-005 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):  1.177e+004
       log Kow used: -0.48 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+005 mg/L (10 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6849.5 mg/L
    Wat Sol (Exper. database match) =  100000.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.77E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.948E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.48  (exp database)
  Log Kaw used:  -6.946  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.466
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5026
   Biowin2 (Non-Linear Model)     :   0.3696
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7039  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5094  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3994
   Biowin6 (MITI Non-Linear Model):   0.3240
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3427
 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):  0.00704 Pa (5.28E-005 mm Hg)
  Log Koa (Koawin est  ): 6.466
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000426 
       Octanol/air (Koa) model:  7.18E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0152 
       Mackay model           :  0.033 
       Octanol/air (Koa) model:  5.74E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.0608 E-12 cm3/molecule-sec
      Half-Life =     3.495 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    41.934 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0241 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.023
      Log Koc:  0.904 

 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: -0.48 (expkow database)

 Volatilization from Water:
    Henry LC:  2.77E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.393E+005  hours   (9969 days)
    Half-Life from Model Lake :  2.61E+006  hours   (1.088E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.04            83.9         1000       
   Water     46.3            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 968 hr




                    

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