ChemSpider 2D Image | BAY 59-3074 | C18H13F6NO4S

BAY 59-3074

  • Molecular FormulaC18H13F6NO4S
  • Average mass453.355 Da
  • Monoisotopic mass453.046936 Da
  • ChemSpider ID8654468

More details:






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

1-Butanesulfonic acid, 4,4,4-trifluoro-, 3-[2-cyano-3-(trifluoromethyl)phenoxy]phenyl ester [ACD/Index Name]
3-[2-Cyan-3-(trifluormethyl)phenoxy]phenyl-4,4,4-trifluor-1-butansulfonat [German] [ACD/IUPAC Name]
3-[2-Cyano-3-(trifluoromethyl)phenoxy]phenyl 4,4,4-trifluoro-1-butanesulfonate [ACD/IUPAC Name]
3-[2-Cyano-3-(trifluoromethyl)phenoxy]phenyl 4,4,4-trifluorobutane-1-sulfonate
4,4,4-Trifluoro-1-butanesulfonate de 3-[2-cyano-3-(trifluorométhyl)phénoxy]phényle [French] [ACD/IUPAC Name]
BAY 59-3074 [Wiki]
BAY-59-3074
[3-[2-cyano-3-(trifluoromethyl)phenoxy]phenyl] 4,4,4-trifluorobutane-1-sulfonate
3-(2-cyano-3-(trifluoromethyl)phenoxy)phenyl 4,4,4-trifluorobutane-1-sulfonate
3-(2-Cyano-3-(trifluoromethyl)phenoxy]phenyl 4,4,4-trifluoro-1-butanesulfonic acid ester
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      Sold for research purposes under agreement from Bayer Tocris Bioscience 2500
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 2500
      Cannabinoid Receptors Tocris Bioscience 2500
      CB1/CB2 receptor partial agonist Tocris Bioscience 2500
      Non-selective Cannabinoids Tocris Bioscience 2500
      Novel CB1/CB2 receptor partial agonist (Ki values are 48.3 and 45.5 nM at human CB1 and CB2 receptors respectively). Orally active CB1 agonist in vivo. Displays anti-hyperalgesic and antiallodynic pro perties in rat models of chronic neuropathic and inflammatory pain. Tocris Bioscience 2500
      Novel CB1/CB2 receptor partial agonist (Ki values are 48.3 and 45.5 nM at human CB1 and CB2 receptors respectively). Orally active CB1 agonist in vivo. Displays anti-hyperalgesic and antiallodynic properties in rat models of chronic neuropathic and inflammatory pain. Tocris Bioscience 2500
  • Gas Chromatography

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 490.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.7±3.0 kJ/mol
Flash Point: 250.5±28.7 °C
Index of Refraction: 1.521
Molar Refractivity: 92.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.60
ACD/LogD (pH 5.5): 4.42
ACD/BCF (pH 5.5): 1337.60
ACD/KOC (pH 5.5): 6017.59
ACD/LogD (pH 7.4): 4.42
ACD/BCF (pH 7.4): 1337.60
ACD/KOC (pH 7.4): 6017.59
Polar Surface Area: 85 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 46.1±5.0 dyne/cm
Molar Volume: 303.0±5.0 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) =  4.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.19E-009  (Modified Grain method)
    Subcooled liquid VP: 2.03E-007 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):  0.04438
       log Kow used: 4.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00024159 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.04E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.288E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.96  (KowWin est)
  Log Kaw used:  -5.686  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.646
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0702
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0309  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6568  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0597
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4241
 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):  2.71E-005 Pa (2.03E-007 mm Hg)
  Log Koa (Koawin est  ): 10.646
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.111 
       Octanol/air (Koa) model:  0.0109 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.8 
       Mackay model           :  0.899 
       Octanol/air (Koa) model:  0.465 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.8823 E-12 cm3/molecule-sec
      Half-Life =     0.244 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.925 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.849 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.996E+005
      Log Koc:  5.699 

 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 = 3.123 (BCF = 1327)
       log Kow used: 4.96 (estimated)

 Volatilization from Water:
    Henry LC:  5.04E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.474E+004  hours   (1031 days)
    Half-Life from Model Lake :   2.7E+005  hours   (1.125E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              76.39  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.73  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       0.0328          5.85         1000       
   Water     4.09            4.32e+003    1000       
   Soil      77.7            8.64e+003    1000       
   Sediment  18.1            3.89e+004    0          
     Persistence Time: 6.3e+003 hr




                    

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