ChemSpider 2D Image | AC 261066 | C17H20FNO4S

AC 261066

  • Molecular FormulaC17H20FNO4S
  • Average mass353.408 Da
  • Monoisotopic mass353.109711 Da
  • ChemSpider ID9705242

More details:

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

4-[4-(2-Butoxyethoxy)-5-methyl-1,3-thiazol-2-yl]-2-fluorbenzoesäure [German] [ACD/IUPAC Name]
4-[4-(2-Butoxyethoxy)-5-methyl-1,3-thiazol-2-yl]-2-fluorobenzoic acid [ACD/IUPAC Name]
870773-76-5 [RN]
AC 261066
AC-261066
Acide 4-[4-(2-butoxyéthoxy)-5-méthyl-1,3-thiazol-2-yl]-2-fluorobenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[4-(2-butoxyethoxy)-5-methyl-2-thiazolyl]-2-fluoro- [ACD/Index Name]
LGF3F89BZP
[870773-76-5] [RN]
304911-98-6 [RN]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Nuclear Receptors Tocris Bioscience 4046
      Potent RAR?2 agonist (pEC50 = 8.1). Selective over RAR?1, RAR? and RAR? (pEC50 values are 6.4, 6.2 and 6.3 respectively). More potent and orally available than AC 55649 (Cat. No. 2436). Tocris Bioscience 4046
      Potent RARbeta2 agonist (pEC50 = 8.1). Selective over RARbeta1, RARalpha and RARgamma (pEC50 values are 6.4, 6.2 and 6.3 respectively). More potent and orally available than AC 55649 (Cat. No. 2436). Tocris Bioscience 4046
      RAR?2 agonist Tocris Bioscience 4046
      RARbeta2 agonist Tocris Bioscience 4046
      Retinoic Acid Receptors Tocris Bioscience 4046

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

Density: 1.2±0.1 g/cm3
Boiling Point: 506.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.8±3.0 kJ/mol
Flash Point: 260.1±32.9 °C
Index of Refraction: 1.553
Molar Refractivity: 90.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.14
ACD/LogD (pH 5.5): 1.64
ACD/BCF (pH 5.5): 2.47
ACD/KOC (pH 5.5): 12.01
ACD/LogD (pH 7.4): 1.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.60
Polar Surface Area: 97 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 46.6±3.0 dyne/cm
Molar Volume: 283.3±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) =  4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-009  (Modified Grain method)
    Subcooled liquid VP: 8.28E-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):  0.4907
       log Kow used: 4.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.3568 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 :   1.64E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.014E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (KowWin est)
  Log Kaw used:  -12.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.954
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1062
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2558  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6270  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5654
   Biowin6 (MITI Non-Linear Model):   0.0057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0970
 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):  1.1E-005 Pa (8.28E-008 mm Hg)
  Log Koa (Koawin est  ): 16.954
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.272 
       Octanol/air (Koa) model:  2.21E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.908 
       Mackay model           :  0.956 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.9875 E-12 cm3/molecule-sec
      Half-Life =     0.357 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.280 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.932 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1237
      Log Koc:  3.092 

 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: 4.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.711E+010  hours   (2.796E+009 days)
    Half-Life from Model Lake : 7.321E+011  hours   (3.051E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              69.53  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.91  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       1.63e-006       8.56         1000       
   Water     9.1             900          1000       
   Soil      78.1            1.8e+003     1000       
   Sediment  12.8            8.1e+003     0          
     Persistence Time: 2.1e+003 hr

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