ChemSpider 2D Image | (5Z)-2-(4-methylphenyl)-5-[(2E)-3-phenylprop-2-enylidene]-1,3-thiazol-4(5H)-one | C19H15NOS

(5Z)-2-(4-methylphenyl)-5-[(2E)-3-phenylprop-2-enylidene]-1,3-thiazol-4(5H)-one

  • Molecular FormulaC19H15NOS
  • Average mass305.393 Da
  • Monoisotopic mass305.087433 Da
  • ChemSpider ID2004564

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z)-2-(4-Methylphenyl)-5-[(2E)-3-phenyl-2-propen-1-yliden]-1,3-thiazol-4(5H)-on [German] [ACD/IUPAC Name]
(5Z)-2-(4-Methylphenyl)-5-[(2E)-3-phenyl-2-propen-1-ylidene]-1,3-thiazol-4(5H)-one [ACD/IUPAC Name]
(5Z)-2-(4-Méthylphényl)-5-[(2E)-3-phényl-2-propén-1-ylidène]-1,3-thiazol-4(5H)-one [French] [ACD/IUPAC Name]
(5Z)-2-(4-methylphenyl)-5-[(2E)-3-phenylprop-2-enylidene]-1,3-thiazol-4(5H)-one
4(5H)-Thiazolone, 2-(4-methylphenyl)-5-[(2E)-3-phenyl-2-propen-1-ylidene]-, (5Z)- [ACD/Index Name]
(5Z)-2-(4-methylphenyl)-5-[(2E)-3-phenylprop-2-en-1-ylidene]-1,3-thiazol-4(5H)-one
2-(4-methylphenyl)-5-(3-phenyl-2-propenylidene)-1,3-thiazol-4(5H)-one
5-(3-Phenyl-allylidene)-2-p-tolyl-thiazol-4-one

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

ZINC01415275 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 476.2±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: 241.8±31.5 °C
Index of Refraction: 1.617
Molar Refractivity: 94.0±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.49
ACD/LogD (pH 5.5): 4.06
ACD/BCF (pH 5.5): 718.77
ACD/KOC (pH 5.5): 3857.87
ACD/LogD (pH 7.4): 4.06
ACD/BCF (pH 7.4): 718.77
ACD/KOC (pH 7.4): 3857.87
Polar Surface Area: 55 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 43.8±7.0 dyne/cm
Molar Volume: 268.5±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) =  5.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.51E-009  (Modified Grain method)
    Subcooled liquid VP: 1.67E-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):  0.2581
       log Kow used: 5.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.024602 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.26E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.908E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.44  (KowWin est)
  Log Kaw used:  -8.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.474
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7849
   Biowin2 (Non-Linear Model)     :   0.7404
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4714  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3435  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0624
   Biowin6 (MITI Non-Linear Model):   0.0080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3969
 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):  2.23E-005 Pa (1.67E-007 mm Hg)
  Log Koa (Koawin est  ): 13.474
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.135 
       Octanol/air (Koa) model:  7.31 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.83 
       Mackay model           :  0.915 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.2758 E-12 cm3/molecule-sec
      Half-Life =     0.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.683 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.720000 E-17 cm3/molecule-sec
      Half-Life =     0.118 Days (at 7E11 mol/cm3)
      Half-Life =      2.830 Hrs
   Fraction sorbed to airborne particulates (phi): 0.872 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.107E+006
      Log Koc:  6.324 

 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 = 3.489 (BCF = 3082)
       log Kow used: 5.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.26E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.527E+006  hours   (1.886E+005 days)
    Half-Life from Model Lake : 4.939E+007  hours   (2.058E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              87.48  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.74  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       0.00734         1.54         1000       
   Water     6.14            900          1000       
   Soil      58.9            1.8e+003     1000       
   Sediment  35              8.1e+003     0          
     Persistence Time: 2.46e+003 hr

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