ChemSpider 2D Image | WAY-200070 | C13H8BrNO3

WAY-200070

  • Molecular FormulaC13H8BrNO3
  • Average mass306.112 Da
  • Monoisotopic mass304.968750 Da
  • ChemSpider ID11193044

More details:

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

440122-66-7 [RN]
5-Benzoxazolol, 7-bromo-2-(4-hydroxyphenyl)- [ACD/Index Name]
7-Brom-2-(4-hydroxyphenyl)-1,3-benzoxazol-5-ol [German] [ACD/IUPAC Name]
7-Bromo-2-(4-hydroxyphenyl)-1,3-benzoxazol-5-ol [ACD/IUPAC Name]
7-Bromo-2-(4-hydroxyphényl)-1,3-benzoxazol-5-ol [French] [ACD/IUPAC Name]
7-bromo-2-(4-hydroxyphenyl)-5-benzoxazolol
7-Bromo-2-(4-hydroxyphenyl)benzo[d]oxazol-5-ol
MFCD16618385
WAY200070
WAY-200070 [Wiki]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Estrogen and Related Receptors Tocris Bioscience 3366
      Nuclear Receptors Tocris Bioscience 3366
      Selective ER? agonist Tocris Bioscience 3366
      Selective ER? receptor agonist that displays 68-fold selectivity over ER? (EC50 values are 2 and 155 nM for ER? and ER? respectively). Displays antianxiolytic and antidepressive effects in vivo. Tocris Bioscience 3366
      Selective ERbeta agonist Tocris Bioscience 3366
      Selective ERbeta receptor agonist that displays 68-fold selectivity over ERalpha (EC50 values are 2 and 155 nM for ERbeta and ERalpha respectively). Displays antianxiolytic and antidepressive effects in vivo. Tocris Bioscience 3366

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

Density: 1.7±0.1 g/cm3
Boiling Point: 463.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.3±3.0 kJ/mol
Flash Point: 234.2±25.9 °C
Index of Refraction: 1.724
Molar Refractivity: 70.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.06
ACD/LogD (pH 5.5): 3.29
ACD/BCF (pH 5.5): 183.60
ACD/KOC (pH 5.5): 1436.96
ACD/LogD (pH 7.4): 3.06
ACD/BCF (pH 7.4): 109.67
ACD/KOC (pH 7.4): 858.34
Polar Surface Area: 66 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 69.2±3.0 dyne/cm
Molar Volume: 177.9±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) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.24E-010  (Modified Grain method)
    Subcooled liquid VP: 2.94E-008 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):  52.41
       log Kow used: 3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  778.19 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.796E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  -14.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.441
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7231
   Biowin2 (Non-Linear Model)     :   0.2317
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4995  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3320  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1460
   Biowin6 (MITI Non-Linear Model):   0.0426
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4249
 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):  3.92E-006 Pa (2.94E-008 mm Hg)
  Log Koa (Koawin est  ): 17.441
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.765 
       Octanol/air (Koa) model:  6.78E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.965 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.6980 E-12 cm3/molecule-sec
      Half-Life =     0.276 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.317 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.632E+005
      Log Koc:  5.213 

 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 = 1.927 (BCF = 84.59)
       log Kow used: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.493E+012  hours   (1.872E+011 days)
    Half-Life from Model Lake : 4.901E+013  hours   (2.042E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              11.14  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.97  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       6.55e-008       6.63         1000       
   Water     11.8            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.689           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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