ChemSpider 2D Image | N'-(6-Fluoro-2-pyridinyl)benzenesulfonohydrazide | C11H10FN3O2S

N'-(6-Fluoro-2-pyridinyl)benzenesulfonohydrazide

  • Molecular FormulaC11H10FN3O2S
  • Average mass267.279 Da
  • Monoisotopic mass267.047760 Da
  • ChemSpider ID1219886

More details:

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

Benzenesulfonic acid, 2-(6-fluoro-2-pyridinyl)hydrazide [ACD/Index Name]
N'-(6-Fluor-2-pyridinyl)benzolsulfonohydrazid [German] [ACD/IUPAC Name]
N'-(6-Fluoro-2-pyridinyl)benzenesulfonohydrazide [ACD/IUPAC Name]
N'-(6-Fluoro-2-pyridinyl)benzènesulfonohydrazide [French] [ACD/IUPAC Name]
338753-86-9 [RN]
MFCD00140244 [MDL number]
N'-(6-fluoropyridin-2-yl)benzenesulfonohydrazide

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

ZINC01391057 [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: 424.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.9±3.0 kJ/mol
    Flash Point: 210.5±31.5 °C
    Index of Refraction: 1.627
    Molar Refractivity: 65.5±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.57
    ACD/LogD (pH 5.5): 1.59
    ACD/BCF (pH 5.5): 9.42
    ACD/KOC (pH 5.5): 173.27
    ACD/LogD (pH 7.4): 1.53
    ACD/BCF (pH 7.4): 8.27
    ACD/KOC (pH 7.4): 152.11
    Polar Surface Area: 79 Å2
    Polarizability: 26.0±0.5 10-24cm3
    Surface Tension: 61.0±3.0 dyne/cm
    Molar Volume: 184.8±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) =  1.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.43E-007  (Modified Grain method)
    Subcooled liquid VP: 8.79E-006 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):  431.5
       log Kow used: 1.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2705e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.796E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.92  (KowWin est)
  Log Kaw used:  -10.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.135
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2162
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0094  (months      )
   Biowin4 (Primary Survey Model) :   3.4617  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4064
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9319
 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):  0.00117 Pa (8.79E-006 mm Hg)
  Log Koa (Koawin est  ): 12.135
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00256 
       Octanol/air (Koa) model:  0.335 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0846 
       Mackay model           :  0.17 
       Octanol/air (Koa) model:  0.964 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.5564 E-12 cm3/molecule-sec
      Half-Life =     1.013 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.159 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.127 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3215
      Log Koc:  3.507 

 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 = 0.781 (BCF = 6.034)
       log Kow used: 1.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.424E+008  hours   (2.677E+007 days)
    Half-Life from Model Lake : 7.008E+009  hours   (2.92E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.18  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       1.25e-005       24.3         1000       
   Water     24.9            1.44e+003    1000       
   Soil      75              2.88e+003    1000       
   Sediment  0.0899          1.3e+004     0          
     Persistence Time: 1.82e+003 hr

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