ChemSpider 2D Image | 3-Fluoro-N'-[(Z)-(2-oxo-1(2H)-naphthalenylidene)methyl]benzohydrazide | C18H13FN2O2

3-Fluoro-N'-[(Z)-(2-oxo-1(2H)-naphthalenylidene)methyl]benzohydrazide

  • Molecular FormulaC18H13FN2O2
  • Average mass308.306 Da
  • Monoisotopic mass308.096100 Da
  • ChemSpider ID4489787

  • Double-bond stereo - Double-bond stereo

More details:

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

3-Fluor-N'-[(Z)-(2-oxo-1(2H)-naphthalinyliden)methyl]benzohydrazid [German] [ACD/IUPAC Name]
3-Fluoro-N'-[(Z)-(2-oxo-1(2H)-naphtalénylidène)méthyl]benzohydrazide [French] [ACD/IUPAC Name]
3-Fluoro-N'-[(Z)-(2-oxo-1(2H)-naphthalenylidene)methyl]benzohydrazide [ACD/IUPAC Name]
Benzoic acid, 3-fluoro-, 2-[(Z)-(2-oxo-1(2H)-naphthalenylidene)methyl]hydrazide [ACD/Index Name]
116324-98-2 [RN]
2-Hydroxy-1-naphthylaldehyde 3-fluorobenzoylhydrazone
2-Hydroxy-1-naphthylaldehyde m-fluorobenzoylhydrazone
3-Fluorobenzoic acid ((2-hydroxy-1-naphthalenyl)methylene)hydrazide
Benzoic acid, 3-fluoro-, ((2-hydroxy-1-naphthalenyl)methylene)hydrazide
HNFBH compound

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

Density: 1.4±0.1 g/cm3
Boiling Point: 489.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.6±3.0 kJ/mol
Flash Point: 249.9±28.7 °C
Index of Refraction: 1.690
Molar Refractivity: 85.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.32
ACD/LogD (pH 5.5): 2.97
ACD/BCF (pH 5.5): 106.07
ACD/KOC (pH 5.5): 980.70
ACD/LogD (pH 7.4): 2.97
ACD/BCF (pH 7.4): 105.94
ACD/KOC (pH 7.4): 979.46
Polar Surface Area: 58 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 62.9±3.0 dyne/cm
Molar Volume: 224.5±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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.26E-010  (Modified Grain method)
    Subcooled liquid VP: 3.13E-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):  76.99
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1455.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.44E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.718E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -14.462  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.982
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2024
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0884  (months      )
   Biowin4 (Primary Survey Model) :   3.3942  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3586
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5398
 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):  4.17E-006 Pa (3.13E-008 mm Hg)
  Log Koa (Koawin est  ): 16.982
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.719 
       Octanol/air (Koa) model:  2.36E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.963 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.7819 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.274 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.200000 E-17 cm3/molecule-sec
      Half-Life =     0.273 Days (at 7E11 mol/cm3)
      Half-Life =      6.549 Hrs
   Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9528
      Log Koc:  3.979 

 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 = 1.242 (BCF = 17.47)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  8.44E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.218E+013  hours   (5.075E+011 days)
    Half-Life from Model Lake : 1.329E+014  hours   (5.537E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.15  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  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       1.95e-008       1.83         1000       
   Water     14.4            1.44e+003    1000       
   Soil      85.4            2.88e+003    1000       
   Sediment  0.129           1.3e+004     0          
     Persistence Time: 2.38e+003 hr

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