ChemSpider 2D Image | UA 62784 | C23H15NO3

UA 62784

  • Molecular FormulaC23H15NO3
  • Average mass353.370 Da
  • Monoisotopic mass353.105194 Da
  • ChemSpider ID2628627

More details:

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

313367-92-9 [RN]
4-[5-(4-Methoxyphenyl)-1,3-oxazol-2-yl]-9H-fluoren-9-on [German] [ACD/IUPAC Name]
4-[5-(4-Methoxyphenyl)-1,3-oxazol-2-yl]-9H-fluoren-9-one [ACD/IUPAC Name]
4-[5-(4-Méthoxyphényl)-1,3-oxazol-2-yl]-9H-fluorén-9-one [French] [ACD/IUPAC Name]
4-[5-(4-Methoxyphenyl)-2-oxazolyl]-9H-Fluoren-9-one
9H-Fluoren-9-one, 4-[5-(4-methoxyphenyl)-2-oxazolyl]- [ACD/Index Name]
UA 62784
[313367-92-9] [RN]
4-[5-(4-METHOXYPHENYL)-1,3-OXAZOL-2-YL]FLUOREN-9-ONE
MFCD00489199

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

CCRIS 4693 [DBID]
UN2811 [DBID]
ZINC01512677 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Cell Biology Tocris Bioscience 4286
      Cytoskeleton and Motor Proteins Tocris Bioscience 4286
      Inhibitor of microtubule polymerization in vitro. Interacts with tubulin dimers and promotes the accumulation of mammalian cells in apoptosis. Potentiates antiproliferative effects of vinblastine (Cat . No. 1256) in H2B-GFP HeLa cells. Originally thought to inhibit CENP-E ATPase activity. Tocris Bioscience 4286
      Inhibitor of microtubule polymerization in vitro. Interacts with tubulin dimers and promotes the accumulation of mammalian cells in apoptosis. Potentiates antiproliferative effects of vinblastine (Cat. No. 1256) in H2B-GFP HeLa cells. Originally thought to inhibit CENP-E ATPase activity. Tocris Bioscience 4286
      Inhibits microtubule polymerization Tocris Bioscience 4286
      Microtubules Tocris Bioscience 4286

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

Density: 1.3±0.1 g/cm3
Boiling Point: 592.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.4±3.0 kJ/mol
Flash Point: 312.2±32.9 °C
Index of Refraction: 1.648
Molar Refractivity: 100.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.30
ACD/LogD (pH 5.5): 4.60
ACD/BCF (pH 5.5): 1847.46
ACD/KOC (pH 5.5): 7582.49
ACD/LogD (pH 7.4): 4.60
ACD/BCF (pH 7.4): 1847.47
ACD/KOC (pH 7.4): 7582.51
Polar Surface Area: 52 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 53.0±3.0 dyne/cm
Molar Volume: 275.4±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) =  5.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-011  (Modified Grain method)
    Subcooled liquid VP: 3.02E-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):  0.01164
       log Kow used: 5.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0024107 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.510E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.38  (KowWin est)
  Log Kaw used:  -11.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.394
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7181
   Biowin2 (Non-Linear Model)     :   0.4467
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3376  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3928  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0728
   Biowin6 (MITI Non-Linear Model):   0.0170
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6025
 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):  4.03E-007 Pa (3.02E-009 mm Hg)
  Log Koa (Koawin est  ): 16.394
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.45 
       Octanol/air (Koa) model:  6.08E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.7797 E-12 cm3/molecule-sec
      Half-Life =     0.326 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.916 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.057E+005
      Log Koc:  5.782 

 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 = 2.604 (BCF = 401.4)
       log Kow used: 5.38 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.644E+009  hours   (1.935E+008 days)
    Half-Life from Model Lake : 5.066E+010  hours   (2.111E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              86.57  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.83  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       0.000553        7.83         1000       
   Water     6.11            900          1000       
   Soil      63              1.8e+003     1000       
   Sediment  30.9            8.1e+003     0          
     Persistence Time: 2.61e+003 hr

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