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Search term: MF = 'C_{13}H_{10}FN_{3}O'
ChemSpider 2D Image | MFCD00443837 | C13H10FN3O

MFCD00443837

  • Molecular FormulaC13H10FN3O
  • Average mass243.236 Da
  • Monoisotopic mass243.080795 Da
  • ChemSpider ID5208854

  • Double-bond stereo - Double-bond stereo

More details:

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

4-Pyridinecarboxylic acid, 2-[(1E)-(2-fluorophenyl)methylene]hydrazide [ACD/Index Name]
MFCD00443837
N'-[(E)-(2-Fluorophenyl)methylene]isonicotinohydrazide [ACD/IUPAC Name]
N'-[(E)-(2-Fluorophényl)méthylène]isonicotinohydrazide [French] [ACD/IUPAC Name]
N'-[(E)-(2-fluorophenyl)methylidene]isonicotinohydrazide
N'-[(E)-(2-Fluorphenyl)methylen]isonicotinohydrazid [German] [ACD/IUPAC Name]
1042157-25-4 [RN]
2-Fluorobenzaldehydeisonicotinoylhydrazone
Isoniazid analog
Isonicotinic acid (2-fluoro-benzylidene)-hydrazide
More...

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

AIDS010439 [DBID]
AIDS-010439 [DBID]
BAS 00191718 [DBID]
NSC322077 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.590
    Molar Refractivity: 67.2±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.42
    ACD/LogD (pH 5.5): 1.76
    ACD/BCF (pH 5.5): 12.73
    ACD/KOC (pH 5.5): 214.63
    ACD/LogD (pH 7.4): 1.76
    ACD/BCF (pH 7.4): 12.78
    ACD/KOC (pH 7.4): 215.52
    Polar Surface Area: 54 Å2
    Polarizability: 26.7±0.5 10-24cm3
    Surface Tension: 43.6±7.0 dyne/cm
    Molar Volume: 199.2±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) =  1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-007  (Modified Grain method)
    Subcooled liquid VP: 4.84E-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):  758.5
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16197 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.30E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.848E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (KowWin est)
  Log Kaw used:  -10.525  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.315
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3328
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0405  (months      )
   Biowin4 (Primary Survey Model) :   3.4915  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0284
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7468
 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):  0.000645 Pa (4.84E-006 mm Hg)
  Log Koa (Koawin est  ): 12.315
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00465 
       Octanol/air (Koa) model:  0.507 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.144 
       Mackay model           :  0.271 
       Octanol/air (Koa) model:  0.976 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.7164 E-12 cm3/molecule-sec
      Half-Life =     0.998 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.977 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.207 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.222E+004
      Log Koc:  4.087 

 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 = 0.681 (BCF = 4.794)
       log Kow used: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  7.3E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.251E+009  hours   (5.212E+007 days)
    Half-Life from Model Lake : 1.365E+010  hours   (5.686E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       7.07e-006       24           1000       
   Water     27.9            1.44e+003    1000       
   Soil      72              2.88e+003    1000       
   Sediment  0.0885          1.3e+004     0          
     Persistence Time: 1.7e+003 hr

    Click to predict properties on the Chemicalize site


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