ChemSpider 2D Image | (5Z)-3-Cyclohexyl-5-(4-ethoxy-5-isopropyl-2-methylbenzylidene)-1-methyl-2-thioxo-4-imidazolidinone | C23H32N2O2S

(5Z)-3-Cyclohexyl-5-(4-ethoxy-5-isopropyl-2-methylbenzylidene)-1-methyl-2-thioxo-4-imidazolidinone

  • Molecular FormulaC23H32N2O2S
  • Average mass400.577 Da
  • Monoisotopic mass400.218445 Da
  • ChemSpider ID5014225

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z)-3-Cyclohexyl-5-(4-ethoxy-5-isopropyl-2-methylbenzyliden)-1-methyl-2-thioxo-4-imidazolidinon [German] [ACD/IUPAC Name]
(5Z)-3-Cyclohexyl-5-(4-ethoxy-5-isopropyl-2-methylbenzylidene)-1-methyl-2-thioxo-4-imidazolidinone [ACD/IUPAC Name]
(5Z)-3-Cyclohexyl-5-(4-éthoxy-5-isopropyl-2-méthylbenzylidène)-1-méthyl-2-thioxo-4-imidazolidinone [French] [ACD/IUPAC Name]
4-Imidazolidinone, 3-cyclohexyl-5-[[4-ethoxy-2-methyl-5-(1-methylethyl)phenyl]methylene]-1-methyl-2-thioxo-, (5Z)- [ACD/Index Name]
(5Z)-3-CYCLOHEXYL-5-[(4-ETHOXY-5-ISOPROPYL-2-METHYLPHENYL)METHYLIDENE]-1-METHYL-2-SULFANYLIDENEIMIDAZOLIDIN-4-ONE
(5Z)-3-cyclohexyl-5-[4-ethoxy-2-methyl-5-(propan-2-yl)benzylidene]-1-methyl-2-thioxoimidazolidin-4-one
(5Z)-3-CYCLOHEXYL-5-{[4-ETHOXY-2-METHYL-5-(PROPAN-2-YL)PHENYL]METHYLIDENE}-1-METHYL-2-SULFANYLIDENEIMIDAZOLIDIN-4-ONE
3-Cyclohexyl-5-(4-ethoxy-5-isopropyl-2-methyl-benzylidene)-1-methyl-2-thioxo-imidazolidin-4-one

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

Density: 1.2±0.1 g/cm3
Boiling Point: 523.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.7±3.0 kJ/mol
Flash Point: 270.2±32.9 °C
Index of Refraction: 1.600
Molar Refractivity: 117.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.12
ACD/LogD (pH 5.5): 5.05
ACD/BCF (pH 5.5): 4035.49
ACD/KOC (pH 5.5): 13264.58
ACD/LogD (pH 7.4): 5.05
ACD/BCF (pH 7.4): 4035.49
ACD/KOC (pH 7.4): 13264.58
Polar Surface Area: 65 Å2
Polarizability: 46.7±0.5 10-24cm3
Surface Tension: 52.2±5.0 dyne/cm
Molar Volume: 344.2±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) =  7.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.41E-012  (Modified Grain method)
    Subcooled liquid VP: 7.45E-010 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):  0.002044
       log Kow used: 7.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0012082 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.43E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.793E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.23  (KowWin est)
  Log Kaw used:  -7.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.884
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2184
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9977  (months      )
   Biowin4 (Primary Survey Model) :   3.6207  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1854
   Biowin6 (MITI Non-Linear Model):   0.0280
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6921
 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):  9.93E-008 Pa (7.45E-010 mm Hg)
  Log Koa (Koawin est  ): 14.884
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  30.2 
       Octanol/air (Koa) model:  188 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 191.7092 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.670 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.243E+004
      Log Koc:  4.094 

 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 = 4.499 (BCF = 3.155e+004)
       log Kow used: 7.23 (estimated)

 Volatilization from Water:
    Henry LC:  5.43E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.158E+006  hours   (8.992E+004 days)
    Half-Life from Model Lake : 2.354E+007  hours   (9.809E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.92  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.14  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       0.0116          1.21         1000       
   Water     1.49            1.44e+003    1000       
   Soil      31              2.88e+003    1000       
   Sediment  67.5            1.3e+004     0          
     Persistence Time: 4.68e+003 hr

Click to predict properties on the Chemicalize site


Advertisement