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Search term: MF = 'C_{19}H_{14}ClFN_{2}O_{3}S'
ChemSpider 2D Image | Methyl (2E)-{(2Z)-3-benzyl-2-[(3-chloro-4-fluorophenyl)imino]-4-oxo-1,3-thiazolidin-5-ylidene}acetate | C19H14ClFN2O3S

Methyl (2E)-{(2Z)-3-benzyl-2-[(3-chloro-4-fluorophenyl)imino]-4-oxo-1,3-thiazolidin-5-ylidene}acetate

  • Molecular FormulaC19H14ClFN2O3S
  • Average mass404.842 Da
  • Monoisotopic mass404.039764 Da
  • ChemSpider ID5652515

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-{(2Z)-3-Benzyl-2-[(3-chloro-4-fluorophényl)imino]-4-oxo-1,3-thiazolidin-5-ylidène}acétate de méthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[(2Z)-2-[(3-chloro-4-fluorophenyl)imino]-4-oxo-3-(phenylmethyl)-5-thiazolidinylidene]-, methyl ester, (2E)- [ACD/Index Name]
Methyl (2E)-{(2Z)-3-benzyl-2-[(3-chloro-4-fluorophenyl)imino]-4-oxo-1,3-thiazolidin-5-ylidene}acetate [ACD/IUPAC Name]
Methyl-(2E)-{(2Z)-3-benzyl-2-[(3-chlor-4-fluorphenyl)imino]-4-oxo-1,3-thiazolidin-5-yliden}acetat [German] [ACD/IUPAC Name]
(E)-methyl 2-((Z)-3-benzyl-2-((3-chloro-4-fluorophenyl)imino)-4-oxothiazolidin-5-ylidene)acetate
[3-Benzyl-2-(3-chloro-4-fluoro-phenylimino)-4-oxo-thiazolidin-5-ylidene]-acetic acid methyl ester
726162-38-5 [RN]
methyl (2E)-{(2Z)-3-benzyl-2-[(3-chloro-4-fluorophenyl)imino]-4-oxo-1,3-thiazolidin-5-ylidene}ethanoate

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

ZINC04699823 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 540.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.8±3.0 kJ/mol
    Flash Point: 280.4±32.9 °C
    Index of Refraction: 1.627
    Molar Refractivity: 104.7±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.74
    ACD/LogD (pH 5.5): 3.76
    ACD/BCF (pH 5.5): 424.17
    ACD/KOC (pH 5.5): 2644.83
    ACD/LogD (pH 7.4): 3.76
    ACD/BCF (pH 7.4): 424.17
    ACD/KOC (pH 7.4): 2644.83
    Polar Surface Area: 84 Å2
    Polarizability: 41.5±0.5 10-24cm3
    Surface Tension: 48.5±7.0 dyne/cm
    Molar Volume: 295.2±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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.04E-011  (Modified Grain method)
    Subcooled liquid VP: 7.86E-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):  0.9371
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.547 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.84E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.433E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -13.622  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.702
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0748
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7990  (months      )
   Biowin4 (Primary Survey Model) :   3.5510  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0183
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6679
 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):  1.05E-006 Pa (7.86E-009 mm Hg)
  Log Koa (Koawin est  ): 17.702
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.86 
       Octanol/air (Koa) model:  1.24E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.0196 E-12 cm3/molecule-sec
      Half-Life =     0.289 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.467 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.423E+005
      Log Koc:  5.153 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.604E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.326  years  
  Kb Half-Life at pH 7:      33.258  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.442 (BCF = 276.4)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  5.84E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.017E+012  hours   (8.405E+010 days)
    Half-Life from Model Lake : 2.201E+013  hours   (9.169E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       4.51e-007       6.64         1000       
   Water     8.39            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  3.06            1.3e+004     0          
     Persistence Time: 2.95e+003 hr

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