ChemSpider 2D Image | [3-(4,5-Diphenyl-2,4'-bi-1,3-oxazol-5'-yl)phenoxy]acetic acid | C26H18N2O5

[3-(4,5-Diphenyl-2,4'-bi-1,3-oxazol-5'-yl)phenoxy]acetic acid

  • Molecular FormulaC26H18N2O5
  • Average mass438.431 Da
  • Monoisotopic mass438.121582 Da
  • ChemSpider ID113403

More details:

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

[3-(4,5-Diphenyl-2,4'-bi-1,3-oxazol-5'-yl)phenoxy]acetic acid [ACD/IUPAC Name]
[3-(4,5-Diphenyl-2,4'-bi-1,3-oxazol-5'-yl)phenoxy]essigsäure [German] [ACD/IUPAC Name]
[3-[4-(4,5-Diphenyl-2-oxazolyl)-5-oxazolyl]phenoxy]acetic acid
152575-66-1 [RN]
Acetic acid, 2-[3-(4,5-diphenyl[2,4'-bioxazol]-5'-yl)phenoxy]- [ACD/Index Name]
Acide [3-(4,5-diphényl-2,4'-bi-1,3-oxazol-5'-yl)phénoxy]acétique [French] [ACD/IUPAC Name]
(3-(4-(4,5-Diphenyl-2-oxazolyl)-5-oxazolyl)phenoxy)acetic acid
(3-(4,5-Diphenyl(2,4'-bioxazol)-5'-yl)phenoxy)acetic acid
[152575-66-1] [RN]
[3-(4,5-Diphenyl[2,4'-bioxazol]-5'-yl)phenoxy]acetic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BMY 45778 [DBID]
Bmy-42393 [DBID]
Bmy-45778 [DBID]
CCRIS 4693 [DBID]
NCGC00025165-01 [DBID]
Tocris-1442 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      Sold with the permission of Bristol-Myers Squibb Company Tocris Bioscience 1442

    • Bio Activity:

      7-TM Receptors Tocris Bioscience 1442
      Non-prostanoid prostacyclin IP receptor partial agonist Tocris Bioscience 1442
      Non-prostanoid prostacyclin mimetic that acts as a partial agonist at IP1 prostacyclin receptors. Potently inhibits platelet aggregation in vitro (IC50 = 27-35 nM). Tocris Bioscience 1442
      Prostanoid Receptors Tocris Bioscience 1442

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

Density: 1.3±0.1 g/cm3
Boiling Point: 659.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.0±3.0 kJ/mol
Flash Point: 352.9±34.3 °C
Index of Refraction: 1.618
Molar Refractivity: 118.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.75
ACD/LogD (pH 5.5): 1.71
ACD/BCF (pH 5.5): 3.14
ACD/KOC (pH 5.5): 16.56
ACD/LogD (pH 7.4): 0.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 99 Å2
Polarizability: 46.9±0.5 10-24cm3
Surface Tension: 53.9±3.0 dyne/cm
Molar Volume: 337.7±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) =  4.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  656.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.2E-015  (Modified Grain method)
    Subcooled liquid VP: 2.47E-012 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):  0.33
       log Kow used: 4.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.041866 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.95E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.594E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.83  (KowWin est)
  Log Kaw used:  -16.391  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.221
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9996
   Biowin2 (Non-Linear Model)     :   0.9635
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5808  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6876  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0431
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2318
 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):  3.29E-010 Pa (2.47E-012 mm Hg)
  Log Koa (Koawin est  ): 21.221
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.11E+003 
       Octanol/air (Koa) model:  4.08E+008 
   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 =  62.6698 E-12 cm3/molecule-sec
      Half-Life =     0.171 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.048 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  6.851E+006
      Log Koc:  6.836 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.83 (estimated)

 Volatilization from Water:
    Henry LC:  9.95E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.232E+015  hours   (5.134E+013 days)
    Half-Life from Model Lake : 1.344E+016  hours   (5.6E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              71.60  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    70.96  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       4.75e-006       4.1          1000       
   Water     8.9             900          1000       
   Soil      77.1            1.8e+003     1000       
   Sediment  14              8.1e+003     0          
     Persistence Time: 2.13e+003 hr

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