Found 272 results

Search term: MF = 'C_{23}H_{16}FNO_{3}'
ChemSpider 2D Image | (4E)-4-{2-[(4-Fluorobenzyl)oxy]benzylidene}-3-phenyl-1,2-oxazol-5(4H)-one | C23H16FNO3

(4E)-4-{2-[(4-Fluorobenzyl)oxy]benzylidene}-3-phenyl-1,2-oxazol-5(4H)-one

  • Molecular FormulaC23H16FNO3
  • Average mass373.376 Da
  • Monoisotopic mass373.111420 Da
  • ChemSpider ID1376001

  • Double-bond stereo - Double-bond stereo

More details:

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

(4E)-4-{2-[(4-Fluorbenzyl)oxy]benzyliden}-3-phenyl-1,2-oxazol-5(4H)-on [German] [ACD/IUPAC Name]
(4E)-4-{2-[(4-Fluorobenzyl)oxy]benzylidene}-3-phenyl-1,2-oxazol-5(4H)-one [ACD/IUPAC Name]
(4E)-4-{2-[(4-Fluorobenzyl)oxy]benzylidène}-3-phényl-1,2-oxazol-5(4H)-one [French] [ACD/IUPAC Name]
5(4H)-Isoxazolone, 4-[[2-[(4-fluorophenyl)methoxy]phenyl]methylene]-3-phenyl-, (4E)- [ACD/Index Name]
(4E)-4-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
352558-84-0 [RN]
4-[2-(4-Fluoro-benzyloxy)-benzylidene]-3-phenyl-4H-isoxazol-5-one
4-{2-[(4-fluorobenzyl)oxy]benzylidene}-3-phenyl-5(4H)-isoxazolone
CMRWKBTUAYJNPT-XSFVSMFZSA-N

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

AH-487/13581011 [DBID]
BIM-0039091.P001 [DBID]
ZINC00653864 [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: 520.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.3±3.0 kJ/mol
    Flash Point: 268.6±32.9 °C
    Index of Refraction: 1.600
    Molar Refractivity: 104.9±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.59
    ACD/LogD (pH 5.5): 4.55
    ACD/BCF (pH 5.5): 1680.13
    ACD/KOC (pH 5.5): 7084.32
    ACD/LogD (pH 7.4): 4.55
    ACD/BCF (pH 7.4): 1680.13
    ACD/KOC (pH 7.4): 7084.32
    Polar Surface Area: 48 Å2
    Polarizability: 41.6±0.5 10-24cm3
    Surface Tension: 43.5±7.0 dyne/cm
    Molar Volume: 306.5±7.0 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) =  5.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.83E-011  (Modified Grain method)
    Subcooled liquid VP: 8.69E-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):  0.05918
       log Kow used: 5.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0017013 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.670E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.71  (KowWin est)
  Log Kaw used:  -7.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.897
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0198
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9310  (months      )
   Biowin4 (Primary Survey Model) :   3.4045  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1287
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0892
 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):  1.16E-006 Pa (8.69E-009 mm Hg)
  Log Koa (Koawin est  ): 12.897
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.59 
       Octanol/air (Koa) model:  1.94 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.6010 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.018 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 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    :  1.166E+006
      Log Koc:  6.067 

 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 = 3.698 (BCF = 4988)
       log Kow used: 5.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.115E+005  hours   (2.965E+004 days)
    Half-Life from Model Lake : 7.762E+006  hours   (3.234E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              90.42  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.66  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       0.0349          3.09         1000       
   Water     4.05            1.44e+003    1000       
   Soil      45.1            2.88e+003    1000       
   Sediment  50.9            1.3e+004     0          
     Persistence Time: 3.48e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement