ChemSpider 2D Image | (5Z)-2-Anilino-5-(4-chlorobenzylidene)-1,3-thiazol-4(5H)-one | C16H11ClN2OS

(5Z)-2-Anilino-5-(4-chlorobenzylidene)-1,3-thiazol-4(5H)-one

  • Molecular FormulaC16H11ClN2OS
  • Average mass314.789 Da
  • Monoisotopic mass314.028076 Da
  • ChemSpider ID1371317

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z,5Z)-5-(4-Chlorobenzylidene)-2-(phenylimino)-1,3-thiazolidin-4-one
(5Z)-2-Anilino-5-(4-chlorbenzyliden)-1,3-thiazol-4(5H)-on [German] [ACD/IUPAC Name]
(5Z)-2-Anilino-5-(4-chlorobenzylidene)-1,3-thiazol-4(5H)-one [ACD/IUPAC Name]
(5Z)-2-Anilino-5-(4-chlorobenzylidène)-1,3-thiazol-4(5H)-one [French] [ACD/IUPAC Name]
4(5H)-Thiazolone, 5-[(4-chlorophenyl)methylene]-2-(phenylamino)-, (5Z)- [ACD/Index Name]
4-thiazolidinone, 5-[(4-chlorophenyl)methylene]-2-(phenylimino)-, (2E,5Z)-
4-thiazolidinone, 5-[(4-chlorophenyl)methylene]-2-(phenylimino)-, (2Z,5Z)-
(2E,5Z)-5-(4-chlorobenzylidene)-2-(phenylimino)-1,3-thiazolidin-4-one
5-(4-Chlorobenzylidene)-2-(phenylimino)-4-thiazolidinone
5-(4-Chloro-benzylidene)-2-phenylimino-thiazolidin-4-one
More...

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

A1252/0057213 [DBID]
BAS 00253545 [DBID]
ZINC03239614 [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: 476.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.0±3.0 kJ/mol
Flash Point: 241.7±31.5 °C
Index of Refraction: 1.672
Molar Refractivity: 88.0±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.58
ACD/LogD (pH 5.5): 3.97
ACD/BCF (pH 5.5): 608.11
ACD/KOC (pH 5.5): 3422.74
ACD/LogD (pH 7.4): 3.97
ACD/BCF (pH 7.4): 608.12
ACD/KOC (pH 7.4): 3422.78
Polar Surface Area: 67 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 51.9±7.0 dyne/cm
Molar Volume: 235.2±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) =  3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18E-009  (Modified Grain method)
    Subcooled liquid VP: 1.49E-007 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):  5.151
       log Kow used: 3.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7446 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.44E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.753E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.85  (KowWin est)
  Log Kaw used:  -11.462  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.312
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3096
   Biowin2 (Non-Linear Model)     :   0.0270
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1840  (months      )
   Biowin4 (Primary Survey Model) :   3.1247  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2957
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5582
 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):  1.99E-005 Pa (1.49E-007 mm Hg)
  Log Koa (Koawin est  ): 15.312
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.151 
       Octanol/air (Koa) model:  504 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.845 
       Mackay model           :  0.924 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.0625 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.687 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): 0.884 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.405E+005
      Log Koc:  5.148 

 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 = 2.267 (BCF = 184.8)
       log Kow used: 3.85 (estimated)

 Volatilization from Water:
    Henry LC:  8.44E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.231E+010  hours   (5.128E+008 days)
    Half-Life from Model Lake : 1.343E+011  hours   (5.594E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              23.72  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.45  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       3.52e-006       2.68         1000       
   Water     8.68            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.8             1.3e+004     0          
     Persistence Time: 2.9e+003 hr

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