ChemSpider 2D Image | 2-Fluoro-N-[4-(1-naphthyloxy)phenyl]benzamide | C23H16FNO2

2-Fluoro-N-[4-(1-naphthyloxy)phenyl]benzamide

  • Molecular FormulaC23H16FNO2
  • Average mass357.377 Da
  • Monoisotopic mass357.116516 Da
  • ChemSpider ID1024978

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

2-Fluor-N-[4-(1-naphthyloxy)phenyl]benzamid [German] [ACD/IUPAC Name]
2-Fluoro-N-[4-(1-naphthyloxy)phenyl]benzamide [ACD/IUPAC Name]
2-Fluoro-N-[4-(1-naphtyloxy)phényl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-fluoro-N-[4-(1-naphthalenyloxy)phenyl]- [ACD/Index Name]
2-fluoro-N-(4-naphthalen-1-yloxyphenyl)benzamide
2-fluoro-N-[4-(naphthalen-1-yloxy)phenyl]benzamide
2-Fluoro-N-[4-(naphthalen-1-yloxy)-phenyl]-benzamide
432503-36-1 [RN]
AC1LOAVR
AGN-PC-0K25CI
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/40762133 [DBID]
ZINC00991709 [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: 457.5±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.8±3.0 kJ/mol
    Flash Point: 230.5±24.6 °C
    Index of Refraction: 1.683
    Molar Refractivity: 105.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.51
    ACD/LogD (pH 5.5): 4.99
    ACD/BCF (pH 5.5): 3667.55
    ACD/KOC (pH 5.5): 12387.23
    ACD/LogD (pH 7.4): 4.99
    ACD/BCF (pH 7.4): 3667.45
    ACD/KOC (pH 7.4): 12386.89
    Polar Surface Area: 38 Å2
    Polarizability: 41.7±0.5 10-24cm3
    Surface Tension: 53.3±3.0 dyne/cm
    Molar Volume: 277.2±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) =  6.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-011  (Modified Grain method)
    Subcooled liquid VP: 2.21E-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):  0.03237
       log Kow used: 6.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0084315 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.04E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.874E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.13  (KowWin est)
  Log Kaw used:  -9.906  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.036
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1095
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8901  (months      )
   Biowin4 (Primary Survey Model) :   3.6281  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1114
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9852
 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):  2.95E-007 Pa (2.21E-009 mm Hg)
  Log Koa (Koawin est  ): 16.036
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.2 
       Octanol/air (Koa) model:  2.67E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.1502 E-12 cm3/molecule-sec
      Half-Life =     0.155 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.856 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.056E+005
      Log Koc:  5.024 

 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 = 4.022 (BCF = 1.052e+004)
       log Kow used: 6.13 (estimated)

 Volatilization from Water:
    Henry LC:  3.04E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.641E+008  hours   (1.517E+007 days)
    Half-Life from Model Lake : 3.972E+009  hours   (1.655E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.64  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.86  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       0.00417         3.71         1000       
   Water     2.17            1.44e+003    1000       
   Soil      47.2            2.88e+003    1000       
   Sediment  50.6            1.3e+004     0          
     Persistence Time: 5.23e+003 hr

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