ChemSpider 2D Image | 4-Fluoro-N-(9-oxo-9H-xanthen-3-yl)benzamide | C20H12FNO3

4-Fluoro-N-(9-oxo-9H-xanthen-3-yl)benzamide

  • Molecular FormulaC20H12FNO3
  • Average mass333.313 Da
  • Monoisotopic mass333.080109 Da
  • ChemSpider ID4154522

More details:

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

4-Fluor-N-(9-oxo-9H-xanthen-3-yl)benzamid [German] [ACD/IUPAC Name]
4-Fluoro-N-(9-oxo-9H-xanthen-3-yl)benzamide [ACD/IUPAC Name]
4-Fluoro-N-(9-oxo-9H-xanthén-3-yl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-fluoro-N-(9-oxo-9H-xanthen-3-yl)- [ACD/Index Name]
4-fluoro-N-(9-oxoxanthen-3-yl)benzamide
886144-34-9 [RN]
AC1NM73J
AGN-PC-0LKEZO
AKOS002902792
MCULE-7711014360
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC06660803 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 449.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.8±3.0 kJ/mol
    Flash Point: 225.6±28.7 °C
    Index of Refraction: 1.686
    Molar Refractivity: 90.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.36
    ACD/LogD (pH 5.5): 4.06
    ACD/BCF (pH 5.5): 716.55
    ACD/KOC (pH 5.5): 3849.34
    ACD/LogD (pH 7.4): 4.06
    ACD/BCF (pH 7.4): 716.54
    ACD/KOC (pH 7.4): 3849.28
    Polar Surface Area: 55 Å2
    Polarizability: 35.7±0.5 10-24cm3
    Surface Tension: 61.5±3.0 dyne/cm
    Molar Volume: 236.7±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) =  3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.23E-011  (Modified Grain method)
    Subcooled liquid VP: 9.11E-009 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):  7.05
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2811 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.498E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (KowWin est)
  Log Kaw used:  -11.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.931
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1278
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9208  (months      )
   Biowin4 (Primary Survey Model) :   3.6406  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2618
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9297
 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):  1.21E-006 Pa (9.11E-009 mm Hg)
  Log Koa (Koawin est  ): 14.931
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.47 
       Octanol/air (Koa) model:  209 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.5106 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.933 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.685000 E-17 cm3/molecule-sec
      Half-Life =     0.680 Days (at 7E11 mol/cm3)
      Half-Life =     16.323 Hrs
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4292
      Log Koc:  3.633 

 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 = 1.205 (BCF = 16.02)
       log Kow used: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.028E+010  hours   (4.283E+008 days)
    Half-Life from Model Lake : 1.121E+011  hours   (4.672E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              14.47  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.27  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       7.13e-005       1.68         1000       
   Water     9.1             1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.912           1.3e+004     0          
     Persistence Time: 2.84e+003 hr

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