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Search term: MF = 'C_{21}H_{18}FN_{3}O_{4}'
ChemSpider 2D Image | 4-{(2E)-2-[(6-Fluoro-4-oxo-4H-chromen-3-yl)methylene]hydrazino}-N-(4-methylphenyl)-4-oxobutanamide | C21H18FN3O4

4-{(2E)-2-[(6-Fluoro-4-oxo-4H-chromen-3-yl)methylene]hydrazino}-N-(4-methylphenyl)-4-oxobutanamide

  • Molecular FormulaC21H18FN3O4
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5282210

  • Double-bond stereo - Double-bond stereo

More details:

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

4-{(2E)-2-[(6-Fluor-4-oxo-4H-chromen-3-yl)methylen]hydrazino}-N-(4-methylphenyl)-4-oxobutanamid [German] [ACD/IUPAC Name]
4-{(2E)-2-[(6-Fluoro-4-oxo-4H-chromen-3-yl)methylene]hydrazino}-N-(4-methylphenyl)-4-oxobutanamide [ACD/IUPAC Name]
4-{(2E)-2-[(6-Fluoro-4-oxo-4H-chromén-3-yl)méthylène]hydrazino}-N-(4-méthylphényl)-4-oxobutanamide [French] [ACD/IUPAC Name]
Butanoic acid, 4-[(4-methylphenyl)amino]-4-oxo-, 2-[(1E)-(6-fluoro-4-oxo-4H-1-benzopyran-3-yl)methylene]hydrazide [ACD/Index Name]
3-{N`-[(1E)-(6-FLUORO-4-OXO-4H-CHROMEN-3-YL)METHYLIDENE]HYDRAZINECARBONYL}-N-(4-METHYLPHENYL)PROPANAMIDE
3-{N`-[(1E)-(6-FLUORO-4-OXOCHROMEN-3-YL)METHYLIDENE]HYDRAZINECARBONYL}-N-(4-METHYLPHENYL)PROPANAMIDE

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  636.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-014  (Modified Grain method)
    Subcooled liquid VP: 8.35E-012 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):  48.82
       log Kow used: 2.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.985 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.513E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.14  (KowWin est)
  Log Kaw used:  -14.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.460
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1529
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7088  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4825  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1462
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1728
 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):  1.11E-009 Pa (8.35E-012 mm Hg)
  Log Koa (Koawin est  ): 16.460
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.69E+003 
       Octanol/air (Koa) model:  7.08E+003 
   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 =  65.2925 E-12 cm3/molecule-sec
      Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.966 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.687500 E-17 cm3/molecule-sec
      Half-Life =     0.201 Days (at 7E11 mol/cm3)
      Half-Life =      4.836 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    :  5420
      Log Koc:  3.734 

 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 = 0.106 (BCF = 1.277)
       log Kow used: 2.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.95E+012  hours   (4.146E+011 days)
    Half-Life from Model Lake : 1.085E+014  hours   (4.523E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.40  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.30  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       9.7e-005        2.17         1000       
   Water     19.7            4.32e+003    1000       
   Soil      80.2            8.64e+003    1000       
   Sediment  0.0962          3.89e+004    0          
     Persistence Time: 3.41e+003 hr

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