GW 501516 C21H18F3NO3S2 structure

C21H18F3NO3S2 structure
Molecular Formula C21H18F3NO3S2
Average mass 453.498 Da
Density 1.4±0.1 g/cm3
Boiling Point 584.5±60.0 °C at 760 mmHg
Flash Point 307.3±32.9 °C
Molar Refractivity 111.6±0.4 cm3
Polarizability 44.3±0.5 10-24cm3
Surface Tension 59.1±5.0 dyne/cm
Molar Volume 318.1±5.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      IRRITANT Matrix Scientific 091111
    • Bio Activity:

      Cell Cycle/DNA Damage MedChem Express HY-10838
      Cell Cycle/DNA Damage; NF-KB; MedChem Express HY-10838
      GW501516(GSK-516; GW1516) is a potent and highly selective PPAR?/? agonist, with EC50 of 1 nM, with 1000-fold selectivity over hPPAR? and hPPAR?.; IC50 Value: 1 nM(EC50); Target: PPAR?/?; in vitro: GW501516 is demonstrated to be 1000-fold more selective in comparison to existing subtypes. MedChem Express HY-10838
      Nuclear Receptors Tocris Bioscience 5674
      Potent and selective PPAR? agonist Tocris Bioscience 5674
      Potent and selective PPAR? agonist (EC50 = 1.2 nM). Displays in vitro. Also increase serum HDL cholesterol and lowers small, dense LDL levels in obesity in vivo models. Tocris Bioscience 5674
      PPAR MedChem Express HY-10838
      PPAR Receptors Tocris Bioscience 5674
      PPARdelta Receptors Tocris Bioscience 5674

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

Density: 1.4±0.1 g/cm3
Boiling Point: 584.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.9±3.0 kJ/mol
Flash Point: 307.3±32.9 °C
Index of Refraction: 1.619
Molar Refractivity: 111.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.29
ACD/LogD (pH 5.5): 3.24
ACD/BCF (pH 5.5): 47.53
ACD/KOC (pH 5.5): 121.51
ACD/LogD (pH 7.4): 1.93
ACD/BCF (pH 7.4): 2.32
ACD/KOC (pH 7.4): 5.92
Polar Surface Area: 113 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 59.1±5.0 dyne/cm
Molar Volume: 318.1±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) = 6.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 557.61 (Adapted Stein & Brown method)
 Melting Pt (deg C): 239.51 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.46E-012 (Modified Grain method)
 Subcooled liquid VP: 9.28E-010 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): 0.01073
 log Kow used: 6.46 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.0015846 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 : 2.28E-014 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.480E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 6.46 (KowWin est)
 Log Kaw used: -12.031 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 18.491
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3252
 Biowin2 (Non-Linear Model) : 0.0063
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.8408 (months )
 Biowin4 (Primary Survey Model) : 3.2447 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0743
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1920
 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): 1.24E-007 Pa (9.28E-010 mm Hg)
 Log Koa (Koawin est ): 18.491
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 24.2 
 Octanol/air (Koa) model: 7.6E+005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.999 
 Mackay model : 0.999 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 42.8181 E-12 cm3/molecule-sec
 Half-Life = 0.250 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.998 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 5.524E+005
 Log Koc: 5.742 

 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 = 1.750 (BCF = 56.23)
 log Kow used: 6.46 (estimated)

 Volatilization from Water:
 Henry LC: 2.28E-014 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 5.468E+010 hours (2.279E+009 days)
 Half-Life from Model Lake : 5.966E+011 hours (2.486E+010 days)

 Removal In Wastewater Treatment:
 Total removal: 93.38 percent
 Total biodegradation: 0.78 percent
 Total sludge adsorption: 92.60 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 8.16e-005 6 1000 
 Water 1.63 1.44e+003 1000 
 Soil 45.3 2.88e+003 1000 
 Sediment 53.1 1.3e+004 0 
 Persistence Time: 5.81e+003 hr


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