Etofenamate C18H18F3NO4 structure

Flashcard maker : Roman Peck

Molecular Formula C18H18F3NO4
Average mass 369.335 Da
Density 1.3±0.1 g/cm3
Boiling Point 451.1±45.0 °C at 760 mmHg
Flash Point 226.6±28.7 °C
Molar Refractivity 89.6±0.3 cm3
Polarizability 35.5±0.5 10-24cm3
Surface Tension 43.2±3.0 dyne/cm
Molar Volume 280.3±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Solubility:

      10 mM in DMSO MedChem Express http://www.medchemexpress.com/_r_-baclofen-hydrochloride.html, HY-17361
      DMSO 101 mg/mL; Water <1 mg/mL MedChem Express HY-17361
  • Miscellaneous
    • Target Organs:

      COX inhibitor TargetMol T2553
    • Bio Activity:

      Etofenamate is a non-steroidal anti-inflammatory drug used for the treatment joint and muscular pain. MedChem Express http://www.medchemexpress.com/_r_-baclofen-hydrochloride.html, HY-17361
      Neuroscience TargetMol T2553
      Others MedChem Express HY-17361
      Prostaglandin G/H synthase TargetMol T2553

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

Density: 1.3±0.1 g/cm3
Boiling Point: 451.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.8±3.0 kJ/mol
Flash Point: 226.6±28.7 °C
Index of Refraction: 1.552
Molar Refractivity: 89.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.14
ACD/LogD (pH 5.5): 4.24
ACD/BCF (pH 5.5): 983.39
ACD/KOC (pH 5.5): 4828.29
ACD/LogD (pH 7.4): 4.24
ACD/BCF (pH 7.4): 983.39
ACD/KOC (pH 7.4): 4828.29
Polar Surface Area: 68 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 43.2±3.0 dyne/cm
Molar Volume: 280.3±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) = 4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 435.45 (Adapted Stein & Brown method)
 Melting Pt (deg C): 168.39 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.66E-008 (Modified Grain method)
 MP (exp database):  8 at 25 deg C : 8.224E-002 L/mol-sec
 Kb Half-Life at pH 8: 97.540 days 
 Kb Half-Life at pH 7: 2.670 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.880 (BCF = 75.88)
 log Kow used: 4.20 (estimated)

 Volatilization from Water:
 Henry LC: 4.44E-014 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.534E+010 hours (1.056E+009 days)
 Half-Life from Model Lake : 2.765E+011 hours (1.152E+010 days)

 Removal In Wastewater Treatment:
 Total removal: 39.94 percent
 Total biodegradation: 0.40 percent
 Total sludge adsorption: 39.54 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 6.25e-007 2.87 1000 
 Water 8.22 1.44e+003 1000 
 Soil 87.8 2.88e+003 1000 
 Sediment 4 1.3e+004 0 
 Persistence Time: 2.98e+003 hr




 

Click to predict properties on the Chemicalize site

  • 1-Click Docking
  • 1-Click Scaffold Hop

Get instant access to
all materials

Become a Member