ChemSpider 2D Image | (5Z)-3-(4-Chlorophenyl)-5-(2,4-diethoxybenzylidene)-2-thioxo-4-imidazolidinone | C20H19ClN2O3S

(5Z)-3-(4-Chlorophenyl)-5-(2,4-diethoxybenzylidene)-2-thioxo-4-imidazolidinone

  • Molecular FormulaC20H19ClN2O3S
  • Average mass402.895 Da
  • Monoisotopic mass402.080475 Da
  • ChemSpider ID880292

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z)-3-(4-Chlorophenyl)-5-(2,4-diethoxybenzylidene)-2-thioxo-4-imidazolidinone [ACD/IUPAC Name]
(5Z)-3-(4-Chlorophényl)-5-(2,4-diéthoxybenzylidène)-2-thioxo-4-imidazolidinone [French] [ACD/IUPAC Name]
(5Z)-3-(4-Chlorphenyl)-5-(2,4-diethoxybenzyliden)-2-thioxo-4-imidazolidinon [German] [ACD/IUPAC Name]
4-Imidazolidinone, 3-(4-chlorophenyl)-5-[(2,4-diethoxyphenyl)methylene]-2-thioxo-, (5Z)- [ACD/Index Name]
(5Z)-3-(4-chlorophenyl)-5-(2,4-diethoxybenzylidene)-2-thioxoimidazolidin-4-one
(5Z)-3-(4-chlorophenyl)-5-[(2,4-diethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
3-(4-Chloro-phenyl)-5-(2,4-diethoxy-benzylidene)-2-thioxo-imidazolidin-4-one
429644-47-3 [RN]
AC1LKL6D
AKOS000412121
More...

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

AN-989/40746886 [DBID]
ZINC00683528 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 555.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.6±3.0 kJ/mol
    Flash Point: 289.5±32.9 °C
    Index of Refraction: 1.666
    Molar Refractivity: 109.2±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.26
    ACD/LogD (pH 5.5): 4.22
    ACD/BCF (pH 5.5): 943.68
    ACD/KOC (pH 5.5): 4683.86
    ACD/LogD (pH 7.4): 4.12
    ACD/BCF (pH 7.4): 761.53
    ACD/KOC (pH 7.4): 3779.76
    Polar Surface Area: 83 Å2
    Polarizability: 43.3±0.5 10-24cm3
    Surface Tension: 64.8±5.0 dyne/cm
    Molar Volume: 293.6±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) =  5.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.11E-013  (Modified Grain method)
    Subcooled liquid VP: 1.32E-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):  0.07606
       log Kow used: 5.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0076374 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.65E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.865E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.37  (KowWin est)
  Log Kaw used:  -9.451  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.821
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0574
   Biowin2 (Non-Linear Model)     :   0.9942
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8776  (months      )
   Biowin4 (Primary Survey Model) :   3.6662  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3268
   Biowin6 (MITI Non-Linear Model):   0.0415
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1946
 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):  1.76E-008 Pa (1.32E-010 mm Hg)
  Log Koa (Koawin est  ): 14.821
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  170 
       Octanol/air (Koa) model:  163 
   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 = 293.5958 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.230 Min
   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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2831
      Log Koc:  3.452 

 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 = 3.436 (BCF = 2727)
       log Kow used: 5.37 (estimated)

 Volatilization from Water:
    Henry LC:  8.65E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.359E+008  hours   (5.661E+006 days)
    Half-Life from Model Lake : 1.482E+009  hours   (6.176E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              86.41  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.67  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       0.0133          0.82         1000       
   Water     6.17            1.44e+003    1000       
   Soil      52.8            2.88e+003    1000       
   Sediment  41              1.3e+004     0          
     Persistence Time: 2.76e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement