ChemSpider 2D Image | (5Z)-5-(4-Ethoxy-5-isopropyl-2-methylbenzylidene)-3-propyl-2-thioxo-4-imidazolidinone | C19H26N2O2S

(5Z)-5-(4-Ethoxy-5-isopropyl-2-methylbenzylidene)-3-propyl-2-thioxo-4-imidazolidinone

  • Molecular FormulaC19H26N2O2S
  • Average mass346.487 Da
  • Monoisotopic mass346.171509 Da
  • ChemSpider ID4734245

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z)-5-(4-Ethoxy-5-isopropyl-2-methylbenzyliden)-3-propyl-2-thioxo-4-imidazolidinon [German] [ACD/IUPAC Name]
(5Z)-5-(4-Ethoxy-5-isopropyl-2-methylbenzylidene)-3-propyl-2-thioxo-4-imidazolidinone [ACD/IUPAC Name]
(5Z)-5-(4-Éthoxy-5-isopropyl-2-méthylbenzylidène)-3-propyl-2-thioxo-4-imidazolidinone [French] [ACD/IUPAC Name]
4-Imidazolidinone, 5-[[4-ethoxy-2-methyl-5-(1-methylethyl)phenyl]methylene]-3-propyl-2-thioxo-, (5Z)- [ACD/Index Name]
(5Z)-5-[(4-ETHOXY-5-ISOPROPYL-2-METHYLPHENYL)METHYLIDENE]-3-PROPYL-2-SULFANYLIDENEIMIDAZOLIDIN-4-ONE
(5Z)-5-[4-ethoxy-2-methyl-5-(propan-2-yl)benzylidene]-3-propyl-2-thioxoimidazolidin-4-one
(5Z)-5-{[4-ETHOXY-2-METHYL-5-(PROPAN-2-YL)PHENYL]METHYLIDENE}-3-PROPYL-2-SULFANYLIDENEIMIDAZOLIDIN-4-ONE
5-(4-Ethoxy-5-isopropyl-2-methyl-benzylidene)-3-propyl-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: 472.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.5±3.0 kJ/mol
Flash Point: 239.5±31.5 °C
Index of Refraction: 1.591
Molar Refractivity: 101.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.36
ACD/LogD (pH 5.5): 4.21
ACD/BCF (pH 5.5): 933.90
ACD/KOC (pH 5.5): 4652.74
ACD/LogD (pH 7.4): 4.20
ACD/BCF (pH 7.4): 915.47
ACD/KOC (pH 7.4): 4560.95
Polar Surface Area: 74 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 50.9±5.0 dyne/cm
Molar Volume: 298.9±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) =  5.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.2E-011  (Modified Grain method)
    Subcooled liquid VP: 5.83E-009 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):  0.0834
       log Kow used: 5.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.019915 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.40E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.296E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.73  (KowWin est)
  Log Kaw used:  -8.008  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.738
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2441
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1172  (months      )
   Biowin4 (Primary Survey Model) :   3.6988  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3340
   Biowin6 (MITI Non-Linear Model):   0.1017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0795
 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):  7.77E-007 Pa (5.83E-009 mm Hg)
  Log Koa (Koawin est  ): 13.738
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.86 
       Octanol/air (Koa) model:  13.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 174.3718 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.736 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): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7469
      Log Koc:  3.873 

 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 = 3.711 (BCF = 5139)
       log Kow used: 5.73 (estimated)

 Volatilization from Water:
    Henry LC:  2.4E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.541E+006  hours   (1.892E+005 days)
    Half-Life from Model Lake : 4.954E+007  hours   (2.064E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              90.58  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.82  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       0.0158          1.32         1000       
   Water     3.99            1.44e+003    1000       
   Soil      44.2            2.88e+003    1000       
   Sediment  51.8            1.3e+004     0          
     Persistence Time: 3.48e+003 hr

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