ChemSpider 2D Image | 3-Methyl-2,4-imidazolidinedione | C4H6N2O2

3-Methyl-2,4-imidazolidinedione

  • Molecular FormulaC4H6N2O2
  • Average mass114.103 Da
  • Monoisotopic mass114.042931 Da
  • ChemSpider ID122453

More details:






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

2,4-Imidazolidinedione, 3-methyl- [ACD/Index Name]
3-Methyl-2,4-imidazolidindion [German] [ACD/IUPAC Name]
3-Methyl-2,4-imidazolidinedione [ACD/IUPAC Name]
3-Méthyl-2,4-imidazolidinedione [French] [ACD/IUPAC Name]
3-methylimidazolidine-2,4-dione
2,4-Imidazolidinedione, 4-methyl-
210-460-6 [EINECS]
3-Methylhydantoin
3-Methyl-imidazolidine-2,4-dione
616-04-6 [RN]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.491
Molar Refractivity: 25.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.46
ACD/LogD (pH 5.5): -0.90
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.68
ACD/LogD (pH 7.4): -0.92
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.36
Polar Surface Area: 49 Å2
Polarizability: 10.2±0.5 10-24cm3
Surface Tension: 41.6±3.0 dyne/cm
Molar Volume: 88.8±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) =  -0.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.34E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000364 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):  3.225e+004
       log Kow used: -0.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15195 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.45E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.020E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.93  (KowWin est)
  Log Kaw used:  -6.851  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.921
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6932
   Biowin2 (Non-Linear Model)     :   0.8003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9470  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6831  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3928
   Biowin6 (MITI Non-Linear Model):   0.3746
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6365
 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):  0.0485 Pa (0.000364 mm Hg)
  Log Koa (Koawin est  ): 5.921
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.18E-005 
       Octanol/air (Koa) model:  2.05E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00223 
       Mackay model           :  0.00492 
       Octanol/air (Koa) model:  1.64E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.3957 E-12 cm3/molecule-sec
      Half-Life =     2.433 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.199 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00357 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.142
      Log Koc:  0.617 

 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: -0.93 (estimated)

 Volatilization from Water:
    Henry LC:  3.45E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.813E+005  hours   (7553 days)
    Half-Life from Model Lake : 1.978E+006  hours   (8.24E+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       0.0803          58.4         1000       
   Water     39.1            360          1000       
   Soil      60.8            720          1000       
   Sediment  0.0716          3.24e+003    0          
     Persistence Time: 573 hr




                    

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