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ChemSpider 2D Image | MFCD00711518 | C16H9FN2OS

MFCD00711518

  • Molecular FormulaC16H9FN2OS
  • Average mass296.319 Da
  • Monoisotopic mass296.041962 Da
  • ChemSpider ID4498160

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-2-(3-Fluorbenzyliden)[1,3]thiazolo[3,2-a]benzimidazol-3(2H)-on [German] [ACD/IUPAC Name]
(2Z)-2-(3-Fluorobenzylidene)[1,3]thiazolo[3,2-a]benzimidazol-3(2H)-one [ACD/IUPAC Name]
(2Z)-2-(3-Fluorobenzylidène)[1,3]thiazolo[3,2-a]benzimidazol-3(2H)-one [French] [ACD/IUPAC Name]
328963-53-7 [RN]
MFCD00711518
Thiazolo[3,2-a]benzimidazol-3(2H)-one, 2-[(3-fluorophenyl)methylene]-, (2Z)- [ACD/Index Name]
(2Z)-2-[(3-fluorophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
2-(3-FLUOROBENZYLIDENE)(1,3)THIAZOLO(3,2-A)BENZIMIDAZOL-3(2H)-ONE
2-(3-Fluorobenzylidene)benzo[4,5]imidazo[2,1-b]thiazol-3(2H)-one
2-[(3-fluorophenyl)methylene]-1,3-thiazolidino[3,2-a]benzimidazol-3-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02568456 [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: 494.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.2±3.0 kJ/mol
    Flash Point: 252.7±31.5 °C
    Index of Refraction: 1.722
    Molar Refractivity: 81.6±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: 5.06
    ACD/LogD (pH 5.5): 4.19
    ACD/BCF (pH 5.5): 895.01
    ACD/KOC (pH 5.5): 4513.50
    ACD/LogD (pH 7.4): 4.19
    ACD/BCF (pH 7.4): 895.04
    ACD/KOC (pH 7.4): 4513.68
    Polar Surface Area: 60 Å2
    Polarizability: 32.4±0.5 10-24cm3
    Surface Tension: 55.1±7.0 dyne/cm
    Molar Volume: 206.3±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.82E-010  (Modified Grain method)
    Subcooled liquid VP: 7.73E-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):  4.839
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9743 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.912E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -8.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.231
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2035
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1374  (months      )
   Biowin4 (Primary Survey Model) :   3.4337  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0801
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0009
 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):  1.03E-005 Pa (7.73E-008 mm Hg)
  Log Koa (Koawin est  ): 12.231
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.291 
       Octanol/air (Koa) model:  0.418 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.913 
       Mackay model           :  0.959 
       Octanol/air (Koa) model:  0.971 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 232.7113 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.552 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): 0.936 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7812
      Log Koc:  3.893 

 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 = 2.389 (BCF = 244.8)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.856E+006  hours   (2.857E+005 days)
    Half-Life from Model Lake : 7.479E+007  hours   (3.116E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              30.52  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       0.00795         1.02         1000       
   Water     9.85            1.44e+003    1000       
   Soil      87.1            2.88e+003    1000       
   Sediment  3.03            1.3e+004     0          
     Persistence Time: 2.42e+003 hr

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