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ChemSpider 2D Image | (3Z)-5-Fluoro-3-(4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)-1,3-dihydro-2H-indol-2-one | C11H5FN2O2S2

(3Z)-5-Fluoro-3-(4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)-1,3-dihydro-2H-indol-2-one

  • Molecular FormulaC11H5FN2O2S2
  • Average mass280.298 Da
  • Monoisotopic mass279.977661 Da
  • ChemSpider ID4524834
  • Double-bond stereo - Double-bond stereo


More details:






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

(3Z)-5-Fluor-3-(4-oxo-2-thioxo-1,3-thiazolidin-5-yliden)-1,3-dihydro-2H-indol-2-on [German] [ACD/IUPAC Name]
(3Z)-5-Fluoro-3-(4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)-1,3-dihydro-2H-indol-2-one [ACD/IUPAC Name]
(3Z)-5-Fluoro-3-(4-oxo-2-thioxo-1,3-thiazolidin-5-ylidène)-1,3-dihydro-2H-indol-2-one [French] [ACD/IUPAC Name]
2H-Indol-2-one, 5-fluoro-1,3-dihydro-3-(4-oxo-2-thioxo-5-thiazolidinylidene)-, (3Z)- [ACD/Index Name]
5-Fluoro-3-(4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)-1,3-dihydro-2H-indol-2-one [ACD/IUPAC Name]
5-Fluoro-3-(4-oxo-2-thioxo-thiazolidin-5-ylidene)-1,3-dihydro-indol-2-one
Indol-2(3H)-one, 5-fluoro-3-(4-oxo-2-thioxothiazolidin-5-ylideno)-

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

ZINC01031853 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.789
Molar Refractivity: 68.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.10
ACD/LogD (pH 5.5): -1.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 116 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 91.1±5.0 dyne/cm
Molar Volume: 160.8±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) =  1.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-012  (Modified Grain method)
    Subcooled liquid VP: 5.07E-010 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):  1752
       log Kow used: 1.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6846e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides
       Acrylamides
       Thiazolidinones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.13E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.484E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.12  (KowWin est)
  Log Kaw used:  -10.428  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.548
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2244
   Biowin2 (Non-Linear Model)     :   0.0022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0644  (months      )
   Biowin4 (Primary Survey Model) :   3.8677  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1736
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5860
 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):  6.76E-008 Pa (5.07E-010 mm Hg)
  Log Koa (Koawin est  ): 11.548
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  44.4 
       Octanol/air (Koa) model:  0.0867 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.874 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.2119 E-12 cm3/molecule-sec
      Half-Life =     0.313 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.752 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    :  47.27
      Log Koc:  1.675 

 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 = 0.165 (BCF = 1.463)
       log Kow used: 1.12 (estimated)

 Volatilization from Water:
    Henry LC:  9.13E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.074E+009  hours   (4.473E+007 days)
    Half-Life from Model Lake : 1.171E+010  hours   (4.88E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.0239          4.77         1000       
   Water     42.2            1.44e+003    1000       
   Soil      57.7            2.88e+003    1000       
   Sediment  0.093           1.3e+004     0          
     Persistence Time: 1.25e+003 hr




                    

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