ChemSpider 2D Image | 4-{[(E)-(4-Chlorophenyl)(3-fluoro-6-oxo-2,4-cyclohexadien-1-ylidene)methyl]amino}butanamide | C17H16ClFN2O2

4-{[(E)-(4-Chlorophenyl)(3-fluoro-6-oxo-2,4-cyclohexadien-1-ylidene)methyl]amino}butanamide

  • Molecular FormulaC17H16ClFN2O2
  • Average mass334.772 Da
  • Monoisotopic mass334.088440 Da
  • ChemSpider ID4514729
  • Double-bond stereo - Double-bond stereo


More details:






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

4-{[(E)-(4-Chlorophenyl)(3-fluoro-6-oxo-2,4-cyclohexadien-1-ylidene)methyl]amino}butanamide [ACD/IUPAC Name]
4-{[(E)-(4-Chlorophényl)(3-fluoro-6-oxo-2,4-cyclohexadién-1-ylidène)méthyl]amino}butanamide [French] [ACD/IUPAC Name]
4-{[(E)-(4-Chlorphenyl)(3-fluor-6-oxo-2,4-cyclohexadien-1-yliden)methyl]amino}butanamid [German] [ACD/IUPAC Name]
Butanamide, 4-[[(E)-(4-chlorophenyl)(3-fluoro-6-oxo-2,4-cyclohexadien-1-ylidene)methyl]amino]- [ACD/Index Name]
Gabrene [Trade name]
Progabida [INN-Spanish]
4-(((4-Chlorophenyl)(5-fluoro-2-hydroxyphenyl)methylene)amino)butanamide
4-((α-(p-Chlorophenyl)-5-fluorosalicylidene)amino)butyramide
4-(α-(p-Chlorophenyl)-5-fluoro-2-hydroxybenzylideneamino)butyramide
4-[[(Z)-(4-chlorophenyl)-(3-fluoro-6-oxo-1-cyclohexa-2,4-dienylidene)methyl]amino]butanamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 2339306 [DBID]
PubChem Substance ID 329831176 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 558.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.0±3.0 kJ/mol
Flash Point: 291.4±30.1 °C
Index of Refraction: 1.607
Molar Refractivity: 87.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.06
ACD/LogD (pH 5.5): 2.26
ACD/BCF (pH 5.5): 30.48
ACD/KOC (pH 5.5): 401.64
ACD/LogD (pH 7.4): 2.26
ACD/BCF (pH 7.4): 30.49
ACD/KOC (pH 7.4): 401.79
Polar Surface Area: 72 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 53.0±5.0 dyne/cm
Molar Volume: 252.4±5.0 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) =  1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.39E-010  (Modified Grain method)
    Subcooled liquid VP: 3.23E-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):  239.1
       log Kow used: 1.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  949 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.99E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.245E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.76  (KowWin est)
  Log Kaw used:  -14.544  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.304
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7766
   Biowin2 (Non-Linear Model)     :   0.3983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2005  (months      )
   Biowin4 (Primary Survey Model) :   3.4259  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2171
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8730
 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):  4.31E-006 Pa (3.23E-008 mm Hg)
  Log Koa (Koawin est  ): 16.304
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.697 
       Octanol/air (Koa) model:  4.94E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.962 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.5868 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.251 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.063000 E-17 cm3/molecule-sec
      Half-Life =     0.282 Days (at 7E11 mol/cm3)
      Half-Life =      6.769 Hrs
   Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.408E+004
      Log Koc:  4.149 

 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 = 0.657 (BCF = 4.539)
       log Kow used: 1.76 (estimated)

 Volatilization from Water:
    Henry LC:  6.99E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.533E+013  hours   (6.386E+011 days)
    Half-Life from Model Lake : 1.672E+014  hours   (6.966E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       2.22e-008       1.83         1000       
   Water     28.6            1.44e+003    1000       
   Soil      71.3            2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.68e+003 hr




                    

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