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Search term: MF = 'C_{17}H_{16}FNO_{2}'
ChemSpider 2D Image | CHEMBRDG-BB 5790326 | C17H16FNO2

CHEMBRDG-BB 5790326

  • Molecular FormulaC17H16FNO2
  • Average mass285.313 Da
  • Monoisotopic mass285.116516 Da
  • ChemSpider ID4660579

  • Double-bond stereo - Double-bond stereo

More details:

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

2(1H)-Pyridinone, 3-[(2E)-3-(4-fluorophenyl)-2-methyl-1-oxo-2-propen-1-yl]-4,6-dimethyl- [ACD/Index Name]
3-[(2E)-3-(4-Fluorophenyl)-2-methyl-2-propenoyl]-4,6-dimethyl-2(1H)-pyridinone [ACD/IUPAC Name]
3-[(2E)-3-(4-Fluorophényl)-2-méthyl-2-propenoyl]-4,6-diméthyl-2(1H)-pyridinone [French] [ACD/IUPAC Name]
3-[(2E)-3-(4-Fluorphenyl)-2-methyl-2-propenoyl]-4,6-dimethyl-2(1H)-pyridinon [German] [ACD/IUPAC Name]
339359-96-5 [RN]
CHEMBRDG-BB 5790326
(E)-3-(3-(4-Fluorophenyl)-2-methylacryloyl)-4,6-dimethylpyridin-2(1H)-one

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

AK-968/11658258 [DBID]
ZINC04594775 [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: 479.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.4±3.0 kJ/mol
Flash Point: 243.8±28.7 °C
Index of Refraction: 1.578
Molar Refractivity: 79.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.40
ACD/LogD (pH 5.5): 2.63
ACD/BCF (pH 5.5): 58.65
ACD/KOC (pH 5.5): 641.71
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 58.52
ACD/KOC (pH 7.4): 640.24
Polar Surface Area: 46 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 41.3±3.0 dyne/cm
Molar Volume: 240.2±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) =  3.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-008  (Modified Grain method)
    Subcooled liquid VP: 5.73E-007 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):  8.123
       log Kow used: 3.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  188.82 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.10E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.223E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.82  (KowWin est)
  Log Kaw used:  -10.681  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.501
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0187
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0850  (months      )
   Biowin4 (Primary Survey Model) :   3.6328  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1715
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8912
 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):  7.64E-005 Pa (5.73E-007 mm Hg)
  Log Koa (Koawin est  ): 14.501
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0393 
       Octanol/air (Koa) model:  77.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.586 
       Mackay model           :  0.759 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.5668 E-12 cm3/molecule-sec
      Half-Life =     0.180 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.155 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    47.872498 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     34.472 Min
   Fraction sorbed to airborne particulates (phi): 0.673 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4939
      Log Koc:  3.694 

 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 = 2.243 (BCF = 175.1)
       log Kow used: 3.82 (estimated)

 Volatilization from Water:
    Henry LC:  5.1E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.939E+009  hours   (8.08E+007 days)
    Half-Life from Model Lake : 2.115E+010  hours   (8.814E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              22.57  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.31  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       7.09e-006       0.507        1000       
   Water     8.72            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.68            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

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