deracoxib C17H14F3N3O3S structure

Flashcard maker : Jonathan Walsh

Molecular FormulaC17H14F3N3O3S
Average mass397.372 Da
Density1.5±0.1 g/cm3
Boiling Point575.5±60.0 °C at 760 mmHg
Flash Point301.9±32.9 °C
Molar Refractivity92.7±0.5 cm3
Polarizability36.8±0.5 10-24cm3
Surface Tension47.0±7.0 dyne/cm
Molar Volume267.5±7.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      163-164 °C LabNetwork LN00200803
    • Experimental Solubility:

      10 mM in DMSO MedChem Express HY-17509
      10mM in DMSO ; Methanol; MedChem Express http://www.medchemexpress.com/Bambuterol-hydrochloride.html, HY-17509
  • Miscellaneous
    • Safety:

      IRRITANT Matrix Scientific 097873
    • Target Organs:

      COX TargetMol T0484
    • Compound Source:

      synthetic Microsource
      [01505222]
    • Bio Activity:

      COX MedChem Express HY-17509
      COX2 TargetMol T0484
      Deracoxib, a selective cyclooxygenase-2 inhibitor, is a non-narcotic, non-steroidal anti-inflammatory drug (NSAID). MedChem Express http://www.medchemexpress.com/Bambuterol-hydrochloride.html, HY-17509
      Immunology/Inflammation MedChem Express HY-17509
      Immunology/Inflammation; MedChem Express HY-17509
      Neuroscience TargetMol T0484

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

Density: 1.5±0.1 g/cm3
Boiling Point: 575.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.2±3.0 kJ/mol
Flash Point: 301.9±32.9 °C
Index of Refraction: 1.610
Molar Refractivity: 92.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.54
ACD/LogD (pH 5.5): 2.68
ACD/BCF (pH 5.5): 64.03
ACD/KOC (pH 5.5): 683.32
ACD/LogD (pH 7.4): 2.68
ACD/BCF (pH 7.4): 63.71
ACD/KOC (pH 7.4): 679.91
Polar Surface Area: 96 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 47.0±7.0 dyne/cm
Molar Volume: 267.5±7.0 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) = 2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 512.89 (Adapted Stein & Brown method)
 Melting Pt (deg C): 218.62 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.11E-010 (Modified Grain method)
 Subcooled liquid VP: 1.29E-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): 19.12
 log Kow used: 2.60 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2.3721 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.44E-014 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.035E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.60 (KowWin est)
 Log Kaw used: -12.001 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 14.601
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.1197
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.8560 (months )
 Biowin4 (Primary Survey Model) : 3.3650 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.1663
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2042
 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): 1.72E-006 Pa (1.29E-008 mm Hg)
 Log Koa (Koawin est ): 14.601
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.74 
 Octanol/air (Koa) model: 97.9 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.984 
 Mackay model : 0.993 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 54.2792 E-12 cm3/molecule-sec
 Half-Life = 0.197 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.365 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 7.396E+004
 Log Koc: 4.869 

 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 = 1.302 (BCF = 20.06)
 log Kow used: 2.60 (estimated)

 Volatilization from Water:
 Henry LC: 2.44E-014 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 4.783E+010 hours (1.993E+009 days)
 Half-Life from Model Lake : 5.218E+011 hours (2.174E+010 days)

 Removal In Wastewater Treatment:
 Total removal: 3.41 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 3.31 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 1.36e-005 4.73 1000 
 Water 13.6 1.44e+003 1000 
 Soil 86.3 2.88e+003 1000 
 Sediment 0.141 1.3e+004 0 
 Persistence Time: 2.45e+003 hr




 

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