ChemSpider 2D Image | 3-Cyclohexyl-5-ethyl-2-thioxo-4-imidazolidinone | C11H18N2OS

3-Cyclohexyl-5-ethyl-2-thioxo-4-imidazolidinone

  • Molecular FormulaC11H18N2OS
  • Average mass226.338 Da
  • Monoisotopic mass226.113983 Da
  • ChemSpider ID2396492

More details:

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

3-Cyclohexyl-5-ethyl-2-thioxo-4-imidazolidinon [German] [ACD/IUPAC Name]
3-Cyclohexyl-5-ethyl-2-thioxo-4-imidazolidinone [ACD/IUPAC Name]
3-Cyclohexyl-5-éthyl-2-thioxo-4-imidazolidinone [French] [ACD/IUPAC Name]
4-Imidazolidinone, 3-cyclohexyl-5-ethyl-2-thioxo- [ACD/Index Name]
(5R)-3-cyclohexyl-5-ethyl-2-sulfanylideneimidazolidin-4-one
3-cyclohexyl-5-ethyl-2-sulfanylideneimidazolidin-4-one
3-cyclohexyl-5-ethyl-2-thioxoimidazolidin-4-one
3-Cyclohexyl-5-ethyl-2-thioxo-imidazolidin-4-one
475099-97-9 [RN]
4-Imidazolidinone, 3-cyclohexyl-5-ethyl-2-thioxo- (9CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-038/14477008 [DBID]
BAS 02912627 [DBID]
MLS000556081 [DBID]
SMR000177781 [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: 312.1±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.3±3.0 kJ/mol
    Flash Point: 142.5±23.2 °C
    Index of Refraction: 1.581
    Molar Refractivity: 63.6±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.23
    ACD/LogD (pH 5.5): 1.07
    ACD/BCF (pH 5.5): 3.81
    ACD/KOC (pH 5.5): 90.72
    ACD/LogD (pH 7.4): 1.07
    ACD/BCF (pH 7.4): 3.81
    ACD/KOC (pH 7.4): 90.72
    Polar Surface Area: 64 Å2
    Polarizability: 25.2±0.5 10-24cm3
    Surface Tension: 52.7±5.0 dyne/cm
    Molar Volume: 190.8±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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-007  (Modified Grain method)
    Subcooled liquid VP: 3.72E-006 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):  94.61
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.024 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.24E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.375E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -5.669  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.629
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0601
   Biowin2 (Non-Linear Model)     :   0.9944
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5906  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9320  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4654
   Biowin6 (MITI Non-Linear Model):   0.2965
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8744
 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):  0.000496 Pa (3.72E-006 mm Hg)
  Log Koa (Koawin est  ): 8.629
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00605 
       Octanol/air (Koa) model:  0.000104 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.179 
       Mackay model           :  0.326 
       Octanol/air (Koa) model:  0.00829 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.5607 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.151 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.253 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  41.08
      Log Koc:  1.614 

 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 = 1.579 (BCF = 37.89)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  5.24E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.681E+004  hours   (700.5 days)
    Half-Life from Model Lake : 1.835E+005  hours   (7647 days)

 Removal In Wastewater Treatment:
    Total removal:               5.37  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.24  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       0.0853          2.3          1000       
   Water     18.5            900          1000       
   Soil      81              1.8e+003     1000       
   Sediment  0.385           8.1e+003     0          
     Persistence Time: 1.1e+003 hr

    Click to predict properties on the Chemicalize site


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