ChemSpider 2D Image | (5Z)-5-{[5-(2-Chlorophenyl)-2-furyl]methylene}-2-(4-methylphenyl)-1,3-thiazol-4(5H)-one | C21H14ClNO2S

(5Z)-5-{[5-(2-Chlorophenyl)-2-furyl]methylene}-2-(4-methylphenyl)-1,3-thiazol-4(5H)-one

  • Molecular FormulaC21H14ClNO2S
  • Average mass379.859 Da
  • Monoisotopic mass379.043365 Da
  • ChemSpider ID1367173

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z)-5-{[5-(2-Chlorophenyl)-2-furyl]methylene}-2-(4-methylphenyl)-1,3-thiazol-4(5H)-one [ACD/IUPAC Name]
(5Z)-5-{[5-(2-Chlorophényl)-2-furyl]méthylène}-2-(4-méthylphényl)-1,3-thiazol-4(5H)-one [French] [ACD/IUPAC Name]
(5Z)-5-{[5-(2-Chlorphenyl)-2-furyl]methylen}-2-(4-methylphenyl)-1,3-thiazol-4(5H)-on [German] [ACD/IUPAC Name]
4(5H)-Thiazolone, 5-[[5-(2-chlorophenyl)-2-furanyl]methylene]-2-(4-methylphenyl)-, (5Z)- [ACD/Index Name]
(5Z)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one
(5Z)-5-{[5-(2-chlorophenyl)furan-2-yl]methylidene}-2-(4-methylphenyl)-1,3-thiazol-4(5H)-one
353467-58-0 [RN]
5-([5-(2-CHLOROPHENYL)-2-FURYL]METHYLENE)-2-(4-METHYLPHENYL)-1,3-THIAZOL-4(5H)-ONE
5-[5-(2-Chloro-phenyl)-furan-2-ylmethylene]-2-p-tolyl-thiazol-4-one
AC1LW9NM
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-778/36973010 [DBID]
ZINC00989910 [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: 531.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.7±3.0 kJ/mol
    Flash Point: 275.1±32.9 °C
    Index of Refraction: 1.663
    Molar Refractivity: 106.7±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 6.58
    ACD/LogD (pH 5.5): 6.01
    ACD/BCF (pH 5.5): 21669.52
    ACD/KOC (pH 5.5): 44176.05
    ACD/LogD (pH 7.4): 6.01
    ACD/BCF (pH 7.4): 21669.52
    ACD/KOC (pH 7.4): 44176.05
    Polar Surface Area: 68 Å2
    Polarizability: 42.3±0.5 10-24cm3
    Surface Tension: 48.9±7.0 dyne/cm
    Molar Volume: 287.9±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) =  6.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-011  (Modified Grain method)
    Subcooled liquid VP: 2.82E-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):  0.01262
       log Kow used: 6.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0013746 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.852E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.45  (KowWin est)
  Log Kaw used:  -9.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.834
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4390
   Biowin2 (Non-Linear Model)     :   0.0214
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0783  (months      )
   Biowin4 (Primary Survey Model) :   3.0658  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2820
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9658
 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):  3.76E-007 Pa (2.82E-009 mm Hg)
  Log Koa (Koawin est  ): 15.834
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.98 
       Octanol/air (Koa) model:  1.67E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.0832 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.457 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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.097E+007
      Log Koc:  7.322 

 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 = 4.267 (BCF = 1.85e+004)
       log Kow used: 6.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.13E+008  hours   (4.708E+006 days)
    Half-Life from Model Lake : 1.233E+009  hours   (5.135E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.36  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.59  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       0.00762         2.38         1000       
   Water     1.76            1.44e+003    1000       
   Soil      41.6            2.88e+003    1000       
   Sediment  56.7            1.3e+004     0          
     Persistence Time: 5.25e+003 hr

    Click to predict properties on the Chemicalize site


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