ChemSpider 2D Image | MFCD02162289 | C24H26FN3O3

MFCD02162289

  • Molecular FormulaC24H26FN3O3
  • Average mass423.480 Da
  • Monoisotopic mass423.195831 Da
  • ChemSpider ID21345137

  • Double-bond stereo - Double-bond stereo

More details:

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

3-Quinolinecarboxylic acid, 1-heptyl-1,2-dihydro-4-hydroxy-2-oxo-, 2-[(1E)-(2-fluorophenyl)methylene]hydrazide [ACD/Index Name]
MFCD02162289
N'-[(E)-(2-Fluorophényl)méthylène]-1-heptyl-4-hydroxy-2-oxo-1,2-dihydro-3-quinoléinecarbohydrazide [French] [ACD/IUPAC Name]
N'-[(E)-(2-Fluorophenyl)methylene]-1-heptyl-4-hydroxy-2-oxo-1,2-dihydro-3-quinolinecarbohydrazide [ACD/IUPAC Name]
N'-[(E)-(2-Fluorophenyl)methylene]-1-heptyl-4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carbohydrazide
N'-[(E)-(2-Fluorphenyl)methylen]-1-heptyl-4-hydroxy-2-oxo-1,2-dihydro-3-chinolincarbohydrazid [German] [ACD/IUPAC Name]
376603-48-4 [RN]
N'-(2-F-BENZYLIDENE)-1-HEPTYL-4-HO-2-OXO-1,2-DIHYDRO-3-QUINOLINECARBOHYDRAZIDE
N'-[(E)-(2-fluorophenyl)methylidene]-1-heptyl-4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carbohydrazide
N-[(E)-(2-fluorophenyl)methylideneamino]-1-heptyl-4-hydroxy-2-oxoquinoline-3-carboxamide

    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: 1.594
    Molar Refractivity: 117.8±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 6.22
    ACD/LogD (pH 5.5): 4.00
    ACD/BCF (pH 5.5): 416.18
    ACD/KOC (pH 5.5): 1559.82
    ACD/LogD (pH 7.4): 2.22
    ACD/BCF (pH 7.4): 7.03
    ACD/KOC (pH 7.4): 26.37
    Polar Surface Area: 82 Å2
    Polarizability: 46.7±0.5 10-24cm3
    Surface Tension: 45.1±7.0 dyne/cm
    Molar Volume: 347.2±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) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  649.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.5E-018  (Modified Grain method)
    Subcooled liquid VP: 3.89E-015 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):  0.3212
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.96356 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.22E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.542E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -13.474  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.964
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2133
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2605  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8542  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1103
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5707
 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):  5.19E-013 Pa (3.89E-015 mm Hg)
  Log Koa (Koawin est  ): 17.964
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.78E+006 
       Octanol/air (Koa) model:  2.26E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.3461 E-12 cm3/molecule-sec
      Half-Life =     0.226 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.711 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.866E+004
      Log Koc:  4.271 

 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 = 2.756 (BCF = 570.2)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  8.22E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.466E+012  hours   (6.107E+010 days)
    Half-Life from Model Lake : 1.599E+013  hours   (6.663E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              55.50  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    54.98  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       0.0339          0.909        1000       
   Water     15              900          1000       
   Soil      74              1.8e+003     1000       
   Sediment  11              8.1e+003     0          
     Persistence Time: 1.21e+003 hr

    Click to predict properties on the Chemicalize site


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