Felbinac C14H12O2 structure

Flashcard maker : Jacob Herring

Molecular Formula C14H12O2
Average mass 212.244 Da
Density 1.2±0.1 g/cm3
Boiling Point 389.8±21.0 °C at 760 mmHg
Flash Point 286.6±17.2 °C
Molar Refractivity 62.0±0.3 cm3
Polarizability 24.6±0.5 10-24cm3
Surface Tension 47.8±3.0 dyne/cm
Molar Volume 182.2±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      163 °C TCI B1278
      158-163 °C Alfa Aesar
      160-163 °C Merck Millipore 2481, 814482
      160.5 °C Jean-Claude Bradley Open Melting Point Dataset 21920
      161 °C Jean-Claude Bradley Open Melting Point Dataset 4663
      159-162 °C Matrix Scientific
      158-163 °C Alfa Aesar A11749
      159-162 °C Matrix Scientific 056896
      158-163 °C SynQuest 68015, 2721-1-W8
      163 °C LabNetwork LN00160192
      159-160 °C Indofine
      [CS-108]
    • Experimental LogP:

      3.262 Vitas-M STK387569
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      163 °C TCI
      163 °C TCI B1278
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-30230]
    • Safety:

      20/21/22 Novochemy
      [NC-30230]
      20/21/36/37/39 Novochemy
      [NC-30230]
      25-36/37/38 Alfa Aesar A11749
      26-36/37-45 Alfa Aesar A11749
      6.1 Alfa Aesar A11749
      Danger Alfa Aesar A11749
      DANGER: POISON, causes CNS effects, irritation Alfa Aesar A11749
      GHS07; GHS09 Novochemy
      [NC-30230]
      H301-H315-H319-H335 Alfa Aesar A11749
      H332; H403 Novochemy
      [NC-30230]
      IRRITANT Matrix Scientific 056896
      P261-P280-P301+P310-P305+P351+P338-P405-P501a Alfa Aesar A11749
      P301+P310; P337+P313 Novochemy
      [NC-30230]
      R52/53 Novochemy
      [NC-30230]
      T Abblis Chemicals AB1009312
      Toxic/Irritant SynQuest 2721-1-W8, 68015
      Warning Novochemy
      [NC-30230]
    • Target Organs:

      COX inhibitor TargetMol T0888
    • Bio Activity:

      Neuroscience TargetMol T0888
      Prostaglandin G/H synthase TargetMol T0888
  • Gas Chromatography
    • Retention Index (Kovats):

      1936 (estimated with error: 51) NIST Spectra mainlib_236802, replib_9799, replib_72773

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

Density: 1.2±0.1 g/cm3
Boiling Point: 389.8±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 67.4±3.0 kJ/mol
Flash Point: 286.6±17.2 °C
Index of Refraction: 1.596
Molar Refractivity: 62.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.26
ACD/LogD (pH 5.5): 2.02
ACD/BCF (pH 5.5): 10.12
ACD/KOC (pH 5.5): 81.37
ACD/LogD (pH 7.4): 0.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.33
Polar Surface Area: 37 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 47.8±3.0 dyne/cm
Molar Volume: 182.2±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) = 3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 378.77 (Adapted Stein & Brown method)
 Melting Pt (deg C): 130.71 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.1E-006 (Modified Grain method)
 MP (exp database): 160.5 deg C
 Subcooled liquid VP: 2.71E-005 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): 176.3
 log Kow used: 3.19 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 37.774 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 : 3.40E-009 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.743E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.19 (KowWin est)
 Log Kaw used: -6.857 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.047
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9019
 Biowin2 (Non-Linear Model) : 0.9532
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0419 (weeks )
 Biowin4 (Primary Survey Model) : 3.8634 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2801
 Biowin6 (MITI Non-Linear Model): 0.1809
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2604
 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): 0.00361 Pa (2.71E-005 mm Hg)
 Log Koa (Koawin est ): 10.047
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00083 
 Octanol/air (Koa) model: 0.00274 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0291 
 Mackay model : 0.0623 
 Octanol/air (Koa) model: 0.18 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 8.1013 E-12 cm3/molecule-sec
 Half-Life = 1.320 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 15.843 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0457 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 989
 Log Koc: 2.995 

 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: 3.19 (estimated)

 Volatilization from Water:
 Henry LC: 3.4E-009 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.509E+005 hours (1.045E+004 days)
 Half-Life from Model Lake : 2.737E+006 hours (1.14E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 7.67 percent
 Total biodegradation: 0.14 percent
 Total sludge adsorption: 7.53 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 0.0616 31.7 1000 
 Water 16.7 360 1000 
 Soil 82.8 720 1000 
 Sediment 0.402 3.24e+003 0 
 Persistence Time: 765 hr




 

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