ChemSpider 2D Image | 5-(1-Hydroxyethyl)-3-methyl-2-thioxo-4-imidazolidinone | C6H10N2O2S

5-(1-Hydroxyethyl)-3-methyl-2-thioxo-4-imidazolidinone

  • Molecular FormulaC6H10N2O2S
  • Average mass174.221 Da
  • Monoisotopic mass174.046295 Da
  • ChemSpider ID2993520

More details:






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

4-Imidazolidinone, 5-(1-hydroxyethyl)-3-methyl-2-thioxo- [ACD/Index Name]
5-(1-Hydroxyethyl)-3-methyl-2-thioxo-4-imidazolidinon [German] [ACD/IUPAC Name]
5-(1-Hydroxyethyl)-3-methyl-2-thioxo-4-imidazolidinone [ACD/IUPAC Name]
5-(1-Hydroxyéthyl)-3-méthyl-2-thioxo-4-imidazolidinone [French] [ACD/IUPAC Name]
(5S)-5-[(1R)-1-hydroxyethyl]-3-methyl-2-thioxoimidazolidin-4-one
(5S)-5-[(1S)-1-hydroxyethyl]-3-methyl-2-sulfanylideneimidazolidin-4-one
5-(1-hydroxyethyl)-3-methyl-2-sulfanylideneimidazolidin-4-one
5-(1-hydroxyethyl)-3-methyl-2-thioxoimidazolidin-4-one
5298-23-7 [RN]
AC1MXF4M
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.4±0.1 g/cm3
    Boiling Point: 268.0±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 58.8±6.0 kJ/mol
    Flash Point: 115.9±25.1 °C
    Index of Refraction: 1.622
    Molar Refractivity: 44.0±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -1.07
    ACD/LogD (pH 5.5): -0.74
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 9.49
    ACD/LogD (pH 7.4): -0.75
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 9.27
    Polar Surface Area: 85 Å2
    Polarizability: 17.5±0.5 10-24cm3
    Surface Tension: 68.8±5.0 dyne/cm
    Molar Volume: 125.0±5.0 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) =  0.15
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  383.85  (Adapted Stein & Brown method)
        Melting Pt (deg C):  145.90  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.26E-008  (Modified Grain method)
        Subcooled liquid VP: 5.49E-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):  2136
           log Kow used: 0.15 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.0255e+005 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.05E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.499E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.15  (KowWin est)
      Log Kaw used:  -10.367  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.517
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.2436
       Biowin2 (Non-Linear Model)     :   0.9991
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8657  (weeks       )
       Biowin4 (Primary Survey Model) :   4.1367  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5708
       Biowin6 (MITI Non-Linear Model):   0.5204
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.4524
     Ready Biodegradability Prediction:   YES
    
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
    
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  7.32E-005 Pa (5.49E-007 mm Hg)
      Log Koa (Koawin est  ): 10.517
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.041 
           Octanol/air (Koa) model:  0.00807 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.597 
           Mackay model           :  0.766 
           Octanol/air (Koa) model:  0.392 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 115.9979 E-12 cm3/molecule-sec
          Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.107 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.682 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  10
          Log Koc:  1.000 
    
     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: 0.15 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.05E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  7.36E+008  hours   (3.067E+007 days)
        Half-Life from Model Lake : 8.029E+009  hours   (3.345E+008 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       6.77e-005       2.21         1000       
       Water     38.3            360          1000       
       Soil      61.7            720          1000       
       Sediment  0.0709          3.24e+003    0          
         Persistence Time: 584 hr
    
    
    
    
                        

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