Found 1566 results

Search term: MF = 'C_{16}H_{14}FNOS'
ChemSpider 2D Image | 3-(4-Fluorophenyl)-2-(4-methylphenyl)-1,3-thiazolidin-4-one | C16H14FNOS

3-(4-Fluorophenyl)-2-(4-methylphenyl)-1,3-thiazolidin-4-one

  • Molecular FormulaC16H14FNOS
  • Average mass287.352 Da
  • Monoisotopic mass287.078003 Da
  • ChemSpider ID13134907

More details:

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

3-(4-Fluorophenyl)-2-(4-methylphenyl)-1,3-thiazolidin-4-one [ACD/IUPAC Name]
3-(4-Fluorophényl)-2-(4-méthylphényl)-1,3-thiazolidin-4-one [French] [ACD/IUPAC Name]
3-(4-Fluorphenyl)-2-(4-methylphenyl)-1,3-thiazolidin-4-on [German] [ACD/IUPAC Name]
4-Thiazolidinone, 3-(4-fluorophenyl)-2-(4-methylphenyl)- [ACD/Index Name]
942359-03-7 [RN]
AGN-PC-00R7T3
AR-685/41085064
GWUACBHZFJUMQB-UHFFFAOYSA-N
MCULE-7165132631
MolPort-002-849-551

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 529.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.5±3.0 kJ/mol
    Flash Point: 274.2±30.1 °C
    Index of Refraction: 1.625
    Molar Refractivity: 79.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.85
    ACD/LogD (pH 5.5): 3.72
    ACD/BCF (pH 5.5): 394.92
    ACD/KOC (pH 5.5): 2512.98
    ACD/LogD (pH 7.4): 3.72
    ACD/BCF (pH 7.4): 394.92
    ACD/KOC (pH 7.4): 2512.98
    Polar Surface Area: 46 Å2
    Polarizability: 31.5±0.5 10-24cm3
    Surface Tension: 49.5±3.0 dyne/cm
    Molar Volume: 224.6±3.0 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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.49E-008  (Modified Grain method)
    Subcooled liquid VP: 2.41E-006 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):  16.72
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.771 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.694E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -6.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.490
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0656
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0282  (months      )
   Biowin4 (Primary Survey Model) :   3.5835  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1184
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9539
 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):  0.000321 Pa (2.41E-006 mm Hg)
  Log Koa (Koawin est  ): 9.490
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00934 
       Octanol/air (Koa) model:  0.000759 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.252 
       Mackay model           :  0.428 
       Octanol/air (Koa) model:  0.0572 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.3558 E-12 cm3/molecule-sec
      Half-Life =     0.193 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.319 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.34 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.099E+004
      Log Koc:  4.041 

 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 = 1.950 (BCF = 89.16)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.553E+004  hours   (1897 days)
    Half-Life from Model Lake : 4.968E+005  hours   (2.07E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              11.74  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.56  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       0.0662          4.64         1000       
   Water     12              1.44e+003    1000       
   Soil      87              2.88e+003    1000       
   Sediment  0.888           1.3e+004     0          
     Persistence Time: 2.03e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement