ChemSpider 2D Image | 2-Fluoro-N'-(4-fluoro-1,3-benzothiazol-2-yl)benzohydrazide | C14H9F2N3OS

2-Fluoro-N'-(4-fluoro-1,3-benzothiazol-2-yl)benzohydrazide

  • Molecular FormulaC14H9F2N3OS
  • Average mass305.303 Da
  • Monoisotopic mass305.043427 Da
  • ChemSpider ID5453002

More details:

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

2-Fluor-N'-(4-fluor-1,3-benzothiazol-2-yl)benzohydrazid [German] [ACD/IUPAC Name]
2-Fluoro-N'-(4-fluoro-1,3-benzothiazol-2-yl)benzohydrazide [ACD/IUPAC Name]
2-Fluoro-N'-(4-fluoro-1,3-benzothiazol-2-yl)benzohydrazide [French] [ACD/IUPAC Name]
Benzoic acid, 2-fluoro-, 2-(4-fluoro-2-benzothiazolyl)hydrazide [ACD/Index Name]
2-fluoro-n-(4-fluorobenzo[d]thiazol-2-yl)benzohydrazide
2-fluoro-N'-(4-fluorobenzo[d]thiazol-2-yl)benzohydrazide
851978-95-5 [RN]

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

ZINC04121344 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.706
    Molar Refractivity: 78.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.10
    ACD/LogD (pH 5.5): 2.71
    ACD/BCF (pH 5.5): 67.99
    ACD/KOC (pH 5.5): 713.26
    ACD/LogD (pH 7.4): 2.71
    ACD/BCF (pH 7.4): 67.83
    ACD/KOC (pH 7.4): 711.65
    Polar Surface Area: 82 Å2
    Polarizability: 31.2±0.5 10-24cm3
    Surface Tension: 63.1±3.0 dyne/cm
    Molar Volume: 202.4±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) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-009  (Modified Grain method)
    Subcooled liquid VP: 1.05E-007 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):  20.01
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1981.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.83E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.851E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -13.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.935
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.0178
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7106  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4342  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4768
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1681
 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):  1.4E-005 Pa (1.05E-007 mm Hg)
  Log Koa (Koawin est  ): 16.935
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.214 
       Octanol/air (Koa) model:  2.11E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.886 
       Mackay model           :  0.945 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.9766 E-12 cm3/molecule-sec
      Half-Life =     0.306 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.670 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.915 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.595E+004
      Log Koc:  4.819 

 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 = 1.786 (BCF = 61.06)
       log Kow used: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  4.83E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.118E+012  hours   (8.825E+010 days)
    Half-Life from Model Lake : 2.311E+013  hours   (9.627E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               8.20  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.05  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       1.14e-008       7.34         1000       
   Water     5.65            4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  0.291           3.89e+004    0          
     Persistence Time: 7.09e+003 hr

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