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Search term: MF = 'C_{23}H_{16}FNO_{3}'
ChemSpider 2D Image | 4-Fluoro-N-[3-methyl-4-(2-oxo-2H-chromen-3-yl)phenyl]benzamide | C23H16FNO3

4-Fluoro-N-[3-methyl-4-(2-oxo-2H-chromen-3-yl)phenyl]benzamide

  • Molecular FormulaC23H16FNO3
  • Average mass373.376 Da
  • Monoisotopic mass373.111420 Da
  • ChemSpider ID1141659

More details:

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

4-Fluor-N-[3-methyl-4-(2-oxo-2H-chromen-3-yl)phenyl]benzamid [German] [ACD/IUPAC Name]
4-Fluoro-N-[3-methyl-4-(2-oxo-2H-chromen-3-yl)phenyl]benzamide [ACD/IUPAC Name]
4-Fluoro-N-[3-méthyl-4-(2-oxo-2H-chromén-3-yl)phényl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-fluoro-N-[3-methyl-4-(2-oxo-2H-1-benzopyran-3-yl)phenyl]- [ACD/Index Name]
4-Fluoro-N-[3-methyl-4-(2-oxo-2H-chromen-3-yl)-phenyl]-benzamide
4-FLUORO-N-[3-METHYL-4-(2-OXOCHROMEN-3-YL)PHENYL]BENZAMIDE

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

EU-0036302 [DBID]
NCGC00098341-01 [DBID]
ZINC01207436 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 499.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.8±3.0 kJ/mol
Flash Point: 255.7±28.7 °C
Index of Refraction: 1.666
Molar Refractivity: 103.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.12
ACD/LogD (pH 5.5): 4.74
ACD/BCF (pH 5.5): 2355.86
ACD/KOC (pH 5.5): 9023.62
ACD/LogD (pH 7.4): 4.74
ACD/BCF (pH 7.4): 2355.85
ACD/KOC (pH 7.4): 9023.59
Polar Surface Area: 55 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 57.4±3.0 dyne/cm
Molar Volume: 278.6±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) =  4.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.45E-013  (Modified Grain method)
    Subcooled liquid VP: 2.14E-010 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):  0.4067
       log Kow used: 4.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.031303 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.09E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.000E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.73  (KowWin est)
  Log Kaw used:  -11.430  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.160
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1988
   Biowin2 (Non-Linear Model)     :   0.0042
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9782  (months      )
   Biowin4 (Primary Survey Model) :   3.6884  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2271
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0550
 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):  2.85E-008 Pa (2.14E-010 mm Hg)
  Log Koa (Koawin est  ): 16.160
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  105 
       Octanol/air (Koa) model:  3.55E+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 =  65.1428 E-12 cm3/molecule-sec
      Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.970 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    :  3.311E+004
      Log Koc:  4.520 

 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 = 2.943 (BCF = 877.4)
       log Kow used: 4.73 (estimated)

 Volatilization from Water:
    Henry LC:  9.09E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.245E+010  hours   (5.186E+008 days)
    Half-Life from Model Lake : 1.358E+011  hours   (5.657E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              67.35  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    66.74  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       0.00237         0.855        1000       
   Water     7.5             1.44e+003    1000       
   Soil      80              2.88e+003    1000       
   Sediment  12.5            1.3e+004     0          
     Persistence Time: 3.01e+003 hr

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