ChemSpider 2D Image | (R)-5-METHYLHYDANTOIN | C4H6N2O2

(R)-5-METHYLHYDANTOIN

  • Molecular FormulaC4H6N2O2
  • Average mass114.103 Da
  • Monoisotopic mass114.042931 Da
  • ChemSpider ID1298992

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(5R)-5-Methyl-2,4-imidazolidindion [German] [ACD/IUPAC Name]
(5R)-5-Methyl-2,4-imidazolidinedione [ACD/IUPAC Name]
(5R)-5-Méthyl-2,4-imidazolidinedione [French] [ACD/IUPAC Name]
(5R)-5-methylimidazolidine-2,4-dione
(R)-5-METHYLHYDANTOIN
2,4-Imidazolidinedione, 5-methyl-, (5R)- [ACD/Index Name]
55147-68-7 [RN]
(D)-5-Methylhydantoin
(R)-5-Methylhydantoin (app 80per cent ee)
(R)-5-Methylimidazolidine-2,4-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCGC00016847-01 [DBID]
NCGC00016847-02 [DBID]
Prestwick_214 [DBID]
Prestwick0_000864 [DBID]
Prestwick1_000864 [DBID]
SPBio_002828 [DBID]
ZINC01845971 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.456
    Molar Refractivity: 25.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -1.20
    ACD/LogD (pH 5.5): -1.02
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 6.61
    ACD/LogD (pH 7.4): -1.03
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 6.53
    Polar Surface Area: 58 Å2
    Polarizability: 10.1±0.5 10-24cm3
    Surface Tension: 33.4±3.0 dyne/cm
    Molar Volume: 93.8±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) =  -0.73
    Log Kow (Exper. database match) =  -0.91
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.16E-006  (Modified Grain method)
    Subcooled liquid VP: 7.13E-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):  3.089e+004
       log Kow used: -0.91 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14302 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.022E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.91  (exp database)
  Log Kaw used:  -7.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.160
      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)    :   0.3855
   Biowin6 (MITI Non-Linear Model):   0.2935
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7960
 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):  0.00951 Pa (7.13E-005 mm Hg)
  Log Koa (Koawin est  ): 6.160
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000316 
       Octanol/air (Koa) model:  3.55E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0113 
       Mackay model           :  0.0246 
       Octanol/air (Koa) model:  2.84E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.3483 E-12 cm3/molecule-sec
      Half-Life =     1.685 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.218 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0179 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.4
      Log Koc:  0.732 

 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: -0.91 (expkow database)

 Volatilization from Water:
    Henry LC:  2.08E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.007E+005  hours   (1.253E+004 days)
    Half-Life from Model Lake :  3.28E+006  hours   (1.367E+005 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       0.0491          40.4         1000       
   Water     39.1            360          1000       
   Soil      60.8            720          1000       
   Sediment  0.0715          3.24e+003    0          
     Persistence Time: 574 hr

    Click to predict properties on the Chemicalize site


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