ChemSpider 2D Image | 3-{2-[(2E)-2-(2-Fluorobenzylidene)hydrazino]-1,3-thiazol-4-yl}-2H-chromen-2-one | C19H12FN3O2S

3-{2-[(2E)-2-(2-Fluorobenzylidene)hydrazino]-1,3-thiazol-4-yl}-2H-chromen-2-one

  • Molecular FormulaC19H12FN3O2S
  • Average mass365.381 Da
  • Monoisotopic mass365.063416 Da
  • ChemSpider ID5715583

  • Double-bond stereo - Double-bond stereo

More details:

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

3-{2-[(2E)-2-(2-Fluorbenzyliden)hydrazino]-1,3-thiazol-4-yl}-2H-chromen-2-on [German] [ACD/IUPAC Name]
3-{2-[(2E)-2-(2-Fluorobenzylidene)hydrazino]-1,3-thiazol-4-yl}-2H-chromen-2-one [ACD/IUPAC Name]
3-{2-[(2E)-2-(2-Fluorobenzylidène)hydrazino]-1,3-thiazol-4-yl}-2H-chromén-2-one [French] [ACD/IUPAC Name]
Benzaldehyde, 2-fluoro-, 1-[2-[4-(2-oxo-2H-1-benzopyran-3-yl)-2-thiazolyl]hydrazone] [ACD/Index Name]
3-(2-{[(1E)-2-(2-fluorophenyl)-1-azavinyl]amino}-1,3-thiazol-4-yl)chromen-2-one
3-[2-[(2E)-2-[(2-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
3-{2-[(2E)-2-(2-fluorobenzylidene)hydrazinyl]-1,3-thiazol-4-yl}-2H-chromen-2-one
3-{2-[(E)-2-[(2-fluorophenyl)methylidene]hydrazin-1-yl]-1,3-thiazol-4-yl}-2H-chromen-2-one

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

ZINC04860163 [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: 583.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.2±3.0 kJ/mol
    Flash Point: 306.9±32.9 °C
    Index of Refraction: 1.688
    Molar Refractivity: 99.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.63
    ACD/LogD (pH 5.5): 4.16
    ACD/BCF (pH 5.5): 860.09
    ACD/KOC (pH 5.5): 4381.80
    ACD/LogD (pH 7.4): 4.17
    ACD/BCF (pH 7.4): 863.04
    ACD/KOC (pH 7.4): 4396.79
    Polar Surface Area: 92 Å2
    Polarizability: 39.2±0.5 10-24cm3
    Surface Tension: 53.6±7.0 dyne/cm
    Molar Volume: 259.6±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.01E-011  (Modified Grain method)
    Subcooled liquid VP: 6.74E-009 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):  3.565
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.447 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.756E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -12.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.774
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0622
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1250  (months      )
   Biowin4 (Primary Survey Model) :   3.5630  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0566
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1086
 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):  8.99E-007 Pa (6.74E-009 mm Hg)
  Log Koa (Koawin est  ): 15.774
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.34 
       Octanol/air (Koa) model:  1.46E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.3411 E-12 cm3/molecule-sec
      Half-Life =     0.272 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.263 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.96E+005
      Log Koc:  5.292 

 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 = 2.137 (BCF = 137.1)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.681E+010  hours   (2.367E+009 days)
    Half-Life from Model Lake : 6.197E+011  hours   (2.582E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              17.82  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.59  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       1.83e-005       0.935        1000       
   Water     8.91            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.21            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

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