ChemSpider 2D Image | 6-{[(4-Methyl-1,3-thiazol-2-yl)sulfanyl]methyl}-4-oxo-4H-pyran-3-yl (4-fluorophenyl)acetate | C18H14FNO4S2

6-{[(4-Methyl-1,3-thiazol-2-yl)sulfanyl]methyl}-4-oxo-4H-pyran-3-yl (4-fluorophenyl)acetate

  • Molecular FormulaC18H14FNO4S2
  • Average mass391.436 Da
  • Monoisotopic mass391.034821 Da
  • ChemSpider ID5601101

More details:

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

(4-Fluorophényl)acétate de 6-{[(4-méthyl-1,3-thiazol-2-yl)sulfanyl]méthyl}-4-oxo-4H-pyran-3-yle [French] [ACD/IUPAC Name]
6-{[(4-Methyl-1,3-thiazol-2-yl)sulfanyl]methyl}-4-oxo-4H-pyran-3-yl (4-fluorophenyl)acetate [ACD/IUPAC Name]
6-{[(4-Methyl-1,3-thiazol-2-yl)sulfanyl]methyl}-4-oxo-4H-pyran-3-yl-(4-fluorphenyl)acetat [German] [ACD/IUPAC Name]
Benzeneacetic acid, 4-fluoro-, 6-[[(4-methyl-2-thiazolyl)thio]methyl]-4-oxo-4H-pyran-3-yl ester [ACD/Index Name]
6-(((4-methylthiazol-2-yl)thio)methyl)-4-oxo-4H-pyran-3-yl 2-(4-fluorophenyl)acetate
6-{[(4-methyl-1,3-thiazol-2-yl)sulfanyl]methyl}-4-oxo-4H-pyran-3-yl 2-(4-fluorophenyl)acetate
896306-19-7 [RN]

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

ZINC04518846 [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: 582.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.1±3.0 kJ/mol
Flash Point: 306.1±32.9 °C
Index of Refraction: 1.642
Molar Refractivity: 98.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.37
ACD/LogD (pH 5.5): 3.66
ACD/BCF (pH 5.5): 355.38
ACD/KOC (pH 5.5): 2329.67
ACD/LogD (pH 7.4): 3.66
ACD/BCF (pH 7.4): 355.65
ACD/KOC (pH 7.4): 2331.45
Polar Surface Area: 119 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 62.8±5.0 dyne/cm
Molar Volume: 272.0±5.0 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) =  4.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.77E-010  (Modified Grain method)
    Subcooled liquid VP: 2.74E-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):  0.5381
       log Kow used: 4.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.046 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.651E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.46  (KowWin est)
  Log Kaw used:  -11.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.803
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3058
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8866  (months      )
   Biowin4 (Primary Survey Model) :   3.3564  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1166
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7330
 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):  3.65E-006 Pa (2.74E-008 mm Hg)
  Log Koa (Koawin est  ): 15.803
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.821 
       Octanol/air (Koa) model:  1.56E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.967 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.3043 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.751 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.312500 E-17 cm3/molecule-sec
      Half-Life =     0.873 Days (at 7E11 mol/cm3)
      Half-Life =     20.955 Hrs
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2781
      Log Koc:  3.444 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.628E-001  L/mol-sec
  Kb Half-Life at pH 8:      30.527  days   
  Kb Half-Life at pH 7:     305.269  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.734 (BCF = 541.5)
       log Kow used: 4.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.044E+010  hours   (4.348E+008 days)
    Half-Life from Model Lake : 1.138E+011  hours   (4.743E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              53.91  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.40  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       2.28e-005       3            1000       
   Water     7.76            1.44e+003    1000       
   Soil      85.3            2.88e+003    1000       
   Sediment  6.98            1.3e+004     0          
     Persistence Time: 3.07e+003 hr

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