ChemSpider 2D Image | 1-Ethyl-3-{4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl}-5,5-dimethyl-2-thioxo-4-imidazolidinone | C23H28N4O2S

1-Ethyl-3-{4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl}-5,5-dimethyl-2-thioxo-4-imidazolidinone

  • Molecular FormulaC23H28N4O2S
  • Average mass424.559 Da
  • Monoisotopic mass424.193298 Da
  • ChemSpider ID116730

More details:

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

1-Ethyl-3-{4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl}-5,5-dimethyl-2-thioxo-4-imidazolidinon [German] [ACD/IUPAC Name]
1-Ethyl-3-{4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl}-5,5-dimethyl-2-thioxo-4-imidazolidinone [ACD/IUPAC Name]
1-Éthyl-3-{4-[4-(4-hydroxyphényl)-1-pipérazinyl]phényl}-5,5-diméthyl-2-thioxo-4-imidazolidinone [French] [ACD/IUPAC Name]
1-ethyl-3-{4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl}-5,5-dimethyl-2-thioxoimidazolidin-4-one
4-Imidazolidinone, 1-ethyl-3-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-5,5-dimethyl-2-thioxo- [ACD/Index Name]
(1-ETHYL-3(4-(4-(4-HYDROXYPHENYL)-(PIPERAZIN-1-YL))PHENYL)-5-DIMETHYL)-2-THIOXO-4-IMIDAZOLIDINONE
(1-Ethyl-3(4-(4-(4-hydroxyphenyl)-1-piperazinyl)phenyl)-5-dimethyl)-2-thioxo-4-imidazolidinone
125235-15-6 [RN]
138331-04-1 [RN]
1-ETHYL-3-[4-[4-(4-HYDROXYPHENYL)PIPERAZIN-1-YL]PHENYL]-5,5-DIMETHYL-2-SULFANYLIDENEIMIDAZOLIDIN-4-ONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

R 68151 [DBID]
R-68151 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 601.6±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.8±3.0 kJ/mol
    Flash Point: 317.7±34.3 °C
    Index of Refraction: 1.702
    Molar Refractivity: 122.6±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.61
    ACD/LogD (pH 5.5): 1.91
    ACD/BCF (pH 5.5): 11.44
    ACD/KOC (pH 5.5): 126.70
    ACD/LogD (pH 7.4): 2.58
    ACD/BCF (pH 7.4): 53.36
    ACD/KOC (pH 7.4): 591.02
    Polar Surface Area: 82 Å2
    Polarizability: 48.6±0.5 10-24cm3
    Surface Tension: 73.4±5.0 dyne/cm
    Molar Volume: 316.4±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  625.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.21E-015  (Modified Grain method)
    Subcooled liquid VP: 1.12E-012 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):  1.156
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010849 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.22E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.068E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -14.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.872
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4871
   Biowin2 (Non-Linear Model)     :   0.0523
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4872  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9563  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1402
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.1591
 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):  1.49E-010 Pa (1.12E-012 mm Hg)
  Log Koa (Koawin est  ): 17.872
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01E+004 
       Octanol/air (Koa) model:  1.83E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 296.3486 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.987 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.396E+004
      Log Koc:  4.806 

 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 = 2.248 (BCF = 177.2)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  2.22E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.434E+012  hours   (2.264E+011 days)
    Half-Life from Model Lake : 5.928E+013  hours   (2.47E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  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       0.000537        0.866        1000       
   Water     4.39            4.32e+003    1000       
   Soil      94.4            8.64e+003    1000       
   Sediment  1.19            3.89e+004    0          
     Persistence Time: 7.61e+003 hr

    Click to predict properties on the Chemicalize site


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