Found 185 results

Search term: MF = 'C_{20}H_{15}F_{3}N_{2}OS'
ChemSpider 2D Image | (5Z)-5-[(2E)-2-Methyl-3-phenyl-2-propen-1-ylidene]-2-{[2-(trifluoromethyl)phenyl]amino}-1,3-thiazol-4(5H)-one | C20H15F3N2OS

(5Z)-5-[(2E)-2-Methyl-3-phenyl-2-propen-1-ylidene]-2-{[2-(trifluoromethyl)phenyl]amino}-1,3-thiazol-4(5H)-one

  • Molecular FormulaC20H15F3N2OS
  • Average mass388.406 Da
  • Monoisotopic mass388.085724 Da
  • ChemSpider ID1284024

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z)-5-[(2E)-2-Methyl-3-phenyl-2-propen-1-yliden]-2-{[2-(trifluormethyl)phenyl]amino}-1,3-thiazol-4(5H)-on [German] [ACD/IUPAC Name]
(5Z)-5-[(2E)-2-Methyl-3-phenyl-2-propen-1-ylidene]-2-{[2-(trifluoromethyl)phenyl]amino}-1,3-thiazol-4(5H)-one [ACD/IUPAC Name]
(5Z)-5-[(2E)-2-Méthyl-3-phényl-2-propén-1-ylidène]-2-{[2-(trifluorométhyl)phényl]amino}-1,3-thiazol-4(5H)-one [French] [ACD/IUPAC Name]
4(5H)-Thiazolone, 5-[(2E)-2-methyl-3-phenyl-2-propen-1-ylidene]-2-[[2-(trifluoromethyl)phenyl]amino]-, (5Z)- [ACD/Index Name]
(2E,5Z)-5-[(2E)-2-Methyl-3-phenylprop-2-en-1-ylidene]-2-{[2-(trifluoromethyl)phenyl]imino}-1,3-thiazolidin-4-one
(5Z)-5-[(2E)-2-methyl-3-phenylprop-2-en-1-ylidene]-2-{[2-(trifluoromethyl)phenyl]amino}-1,3-thiazol-4(5H)-one
(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-[2-(trifluoromethyl)anilino]-1,3-thiazol-4-one
4-Thiazolidinone, 5-[(2E)-2-methyl-3-phenyl-2-propen-1-ylidene]-2-[[2-(trifluoromethyl)phenyl]imino]-, (2E,5Z)-
638138-00-8 [RN]

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

ZINC05032657 [DBID]
ZINC05489740 [DBID]
ZINC05544785 [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: 488.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.4±3.0 kJ/mol
    Flash Point: 249.0±31.5 °C
    Index of Refraction: 1.586
    Molar Refractivity: 101.8±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.59
    ACD/LogD (pH 5.5): 4.78
    ACD/BCF (pH 5.5): 2540.35
    ACD/KOC (pH 5.5): 9523.99
    ACD/LogD (pH 7.4): 4.78
    ACD/BCF (pH 7.4): 2540.36
    ACD/KOC (pH 7.4): 9524.02
    Polar Surface Area: 67 Å2
    Polarizability: 40.4±0.5 10-24cm3
    Surface Tension: 40.4±7.0 dyne/cm
    Molar Volume: 303.3±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) =  5.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.34E-010  (Modified Grain method)
    Subcooled liquid VP: 4.69E-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):  0.07458
       log Kow used: 5.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.017565 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.659E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.49  (KowWin est)
  Log Kaw used:  -10.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.586
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0634
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7149  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9095  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4622
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3090
 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):  6.25E-006 Pa (4.69E-008 mm Hg)
  Log Koa (Koawin est  ): 15.586
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.48 
       Octanol/air (Koa) model:  946 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.945 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.2435 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.243 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    63.180000 E-17 cm3/molecule-sec
      Half-Life =     0.018 Days (at 7E11 mol/cm3)
      Half-Life =     26.120 Min
   Fraction sorbed to airborne particulates (phi): 0.96 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.481E+006
      Log Koc:  6.542 

 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 = 3.524 (BCF = 3344)
       log Kow used: 5.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.887E+008  hours   (2.453E+007 days)
    Half-Life from Model Lake : 6.422E+009  hours   (2.676E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              88.15  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.41  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       6.34e-005       0.37         1000       
   Water     2.01            4.32e+003    1000       
   Soil      70.8            8.64e+003    1000       
   Sediment  27.2            3.89e+004    0          
     Persistence Time: 1.09e+004 hr

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