ChemSpider 2D Image | N'-[4-(4-Fluorophenyl)-1,3-thiazol-2-yl]benzohydrazide | C16H12FN3OS

N'-[4-(4-Fluorophenyl)-1,3-thiazol-2-yl]benzohydrazide

  • Molecular FormulaC16H12FN3OS
  • Average mass313.349 Da
  • Monoisotopic mass313.068512 Da
  • ChemSpider ID1223206

More details:






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

Benzoic acid, 2-[4-(4-fluorophenyl)-2-thiazolyl]hydrazide [ACD/Index Name]
N'-[4-(4-Fluorophenyl)-1,3-thiazol-2-yl]benzohydrazide [ACD/IUPAC Name]
N'-[4-(4-Fluorophényl)-1,3-thiazol-2-yl]benzohydrazide [French] [ACD/IUPAC Name]
N'-[4-(4-Fluorphenyl)-1,3-thiazol-2-yl]benzohydrazid [German] [ACD/IUPAC Name]
685109-12-0 [RN]
MFCD03617608 [MDL number]
N'-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]benzenecarbohydrazide
N'-[4-(4-fluorophenyl)thiazol-2-yl]benzohydrazide

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

ZINC01395224 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.668
    Molar Refractivity: 85.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.46
    ACD/LogD (pH 5.5): 2.92
    ACD/BCF (pH 5.5): 97.96
    ACD/KOC (pH 5.5): 925.16
    ACD/LogD (pH 7.4): 2.92
    ACD/BCF (pH 7.4): 98.24
    ACD/KOC (pH 7.4): 927.76
    Polar Surface Area: 82 Å2
    Polarizability: 33.9±0.5 10-24cm3
    Surface Tension: 57.9±3.0 dyne/cm
    Molar Volume: 229.3±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) =  4.35
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  506.90  (Adapted Stein & Brown method)
        Melting Pt (deg C):  215.82  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.7E-010  (Modified Grain method)
        Subcooled liquid VP: 1.84E-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):  1.972
           log Kow used: 4.35 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  498.73 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Hydrazines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.25E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.554E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.35  (KowWin est)
      Log Kaw used:  -13.877  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  18.227
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.0835
       Biowin2 (Non-Linear Model)     :   0.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1218  (months      )
       Biowin4 (Primary Survey Model) :   3.4140  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.4935
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.1000
     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):  2.45E-006 Pa (1.84E-008 mm Hg)
      Log Koa (Koawin est  ): 18.227
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.22 
           Octanol/air (Koa) model:  4.14E+005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.978 
           Mackay model           :  0.99 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  11.9581 E-12 cm3/molecule-sec
          Half-Life =     0.894 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    10.733 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2.221E+004
          Log Koc:  4.347 
    
     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 = 2.650 (BCF = 447)
           log Kow used: 4.35 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.25E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.189E+012  hours   (1.329E+011 days)
        Half-Life from Model Lake : 3.479E+013  hours   (1.45E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:              47.97  percent
        Total biodegradation:        0.46  percent
        Total sludge adsorption:    47.51  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       1.02e-007       21.5         1000       
       Water     7.97            1.44e+003    1000       
       Soil      86.5            2.88e+003    1000       
       Sediment  5.54            1.3e+004     0          
         Persistence Time: 3.03e+003 hr
    
    
    
    
                        

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