ChemSpider 2D Image | (2Z,5Z)-5-{[5-(4-Fluorophenyl)-1H-pyrazol-4-yl]methylene}-2-imino-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one | C16H10FN5OS2

(2Z,5Z)-5-{[5-(4-Fluorophenyl)-1H-pyrazol-4-yl]methylene}-2-imino-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one

  • Molecular FormulaC16H10FN5OS2
  • Average mass371.412 Da
  • Monoisotopic mass371.031067 Da
  • ChemSpider ID1041326

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z,5Z)-5-{[5-(4-Fluorophenyl)-1H-pyrazol-4-yl]methylene}-2-imino-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one [ACD/IUPAC Name]
(2Z,5Z)-5-{[5-(4-Fluorophényl)-1H-pyrazol-4-yl]méthylène}-2-imino-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one [French] [ACD/IUPAC Name]
(2Z,5Z)-5-{[5-(4-Fluorphenyl)-1H-pyrazol-4-yl]methylen}-2-imino-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-on [German] [ACD/IUPAC Name]
4-Thiazolidinone, 5-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylene]-2-imino-3-(2-thiazolyl)-, (2Z,5Z)- [ACD/Index Name]
5'-[3-(4-Fluoro-phenyl)-1H-pyrazol-4-ylmethylene]-2'-imino-[2,3']bithiazolyl-4'-one

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

A2363/0099838 [DBID]
ZINC04170599 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 613.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.0±3.0 kJ/mol
Flash Point: 324.8±34.3 °C
Index of Refraction: 1.805
Molar Refractivity: 97.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.73
ACD/LogD (pH 5.5): 1.98
ACD/BCF (pH 5.5): 18.77
ACD/KOC (pH 5.5): 283.80
ACD/LogD (pH 7.4): 1.98
ACD/BCF (pH 7.4): 18.77
ACD/KOC (pH 7.4): 283.89
Polar Surface Area: 139 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 70.8±7.0 dyne/cm
Molar Volume: 227.0±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.53E-014  (Modified Grain method)
    Subcooled liquid VP: 3.98E-011 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):  13.15
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.694 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.64E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.532E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -17.722  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.702
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0286
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9195  (months      )
   Biowin4 (Primary Survey Model) :   3.5322  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1821
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4733
 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):  5.31E-009 Pa (3.98E-011 mm Hg)
  Log Koa (Koawin est  ): 20.702
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  565 
       Octanol/air (Koa) model:  1.24E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.0810 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.003 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.49E+004
      Log Koc:  4.396 

 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 = 1.598 (BCF = 39.66)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  4.64E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.428E+016  hours   (1.012E+015 days)
    Half-Life from Model Lake : 2.649E+017  hours   (1.104E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               5.52  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  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       9.66e-009       3.07         1000       
   Water     10.8            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  0.258           1.3e+004     0          
     Persistence Time: 2.67e+003 hr

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