ChemSpider 2D Image | (5Z)-5-(4-Chlorobenzylidene)-4-[(4-ethoxyphenyl)amino]-1,3-thiazol-2(5H)-one | C18H15ClN2O2S

(5Z)-5-(4-Chlorobenzylidene)-4-[(4-ethoxyphenyl)amino]-1,3-thiazol-2(5H)-one

  • Molecular FormulaC18H15ClN2O2S
  • Average mass358.842 Da
  • Monoisotopic mass358.054260 Da
  • ChemSpider ID999597

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z)-5-(4-Chlorbenzyliden)-4-[(4-ethoxyphenyl)amino]-1,3-thiazol-2(5H)-on [German] [ACD/IUPAC Name]
(5Z)-5-(4-Chlorobenzylidene)-4-[(4-ethoxyphenyl)amino]-1,3-thiazol-2(5H)-one [ACD/IUPAC Name]
(5Z)-5-(4-Chlorobenzylidène)-4-[(4-éthoxyphényl)amino]-1,3-thiazol-2(5H)-one [French] [ACD/IUPAC Name]
2(5H)-Thiazolone, 5-[(4-chlorophenyl)methylene]-4-[(4-ethoxyphenyl)amino]-, (5Z)- [ACD/Index Name]
2-Thiazolidinone, 5-[(4-chlorophenyl)methylene]-4-[(4-ethoxyphenyl)imino]-, (4E,5Z)-
(4E,5Z)-5-(4-chlorobenzylidene)-4-[(4-ethoxyphenyl)imino]-1,3-thiazolidin-2-one
(5Z)-5-(4-chlorobenzylidene)-4-(p-phenetidino)-3-thiazolin-2-one
(5Z)-5-[(4-chlorophenyl)methylidene]-4-(4-ethoxyanilino)-1,3-thiazol-2-one
1164470-55-6 [RN]
5-[(4-chlorophenyl)methylene]-4-[(4-ethoxyphenyl)azamethylene]-1,3-thiazolidin-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000556846 [DBID]
SMR000147963 [DBID]
ZINC04996037 [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: 516.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.8±3.0 kJ/mol
    Flash Point: 266.1±32.9 °C
    Index of Refraction: 1.641
    Molar Refractivity: 98.4±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.06
    ACD/LogD (pH 5.5): 4.82
    ACD/BCF (pH 5.5): 2697.90
    ACD/KOC (pH 5.5): 9943.13
    ACD/LogD (pH 7.4): 4.82
    ACD/BCF (pH 7.4): 2697.90
    ACD/KOC (pH 7.4): 9943.16
    Polar Surface Area: 76 Å2
    Polarizability: 39.0±0.5 10-24cm3
    Surface Tension: 48.5±7.0 dyne/cm
    Molar Volume: 272.9±7.0 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) =  4.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.8E-010  (Modified Grain method)
    Subcooled liquid VP: 1.92E-008 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):  0.5358
       log Kow used: 4.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.78041 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.586E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.69  (KowWin est)
  Log Kaw used:  -8.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.049
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2924
   Biowin2 (Non-Linear Model)     :   0.0227
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0065  (months      )
   Biowin4 (Primary Survey Model) :   3.1334  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1900
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5565
 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):  2.56E-006 Pa (1.92E-008 mm Hg)
  Log Koa (Koawin est  ): 13.049
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17 
       Octanol/air (Koa) model:  2.75 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.2624 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.978 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): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.844E+005
      Log Koc:  5.266 

 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 = 2.915 (BCF = 822.5)
       log Kow used: 4.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.037E+007  hours   (4.319E+005 days)
    Half-Life from Model Lake : 1.131E+008  hours   (4.712E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              65.52  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.93  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       0.0167          1.7          1000       
   Water     8.7             1.44e+003    1000       
   Soil      78              2.88e+003    1000       
   Sediment  13.3            1.3e+004     0          
     Persistence Time: 2.53e+003 hr

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