TOLMETIN C15H15NO3 structure – Flashcards

Flashcard maker : Darryl Wooten

Molecular Formula C15H15NO3
Average mass 257.284 Da
Density 1.2±0.1 g/cm3
Boiling Point 483.2±40.0 °C at 760 mmHg
Flash Point 246.0±27.3 °C
Molar Refractivity 72.7±0.5 cm3
Polarizability 28.8±0.5 10-24cm3
Surface Tension 43.6±7.0 dyne/cm
Molar Volume 218.0±7.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      156 °C Jean-Claude Bradley Open Melting Point Dataset 16847
      288 °C (Decomposes) LabNetwork LN00175226
  • Miscellaneous
    • Appearance:

      White Powder Novochemy
      [NC-02181]
    • Safety:

      20/21/36/37/39 Novochemy
      [NC-02181]
      36/37/38 Novochemy
      [NC-02181]
      GHS07; GHS09 Novochemy
      [NC-02181]
      H304; H403 Novochemy
      [NC-02181]
      IRRITANT Matrix Scientific 074159
      P332+P313; P305+P351+P338 Novochemy
      [NC-02181]
      R22 Novochemy
      [NC-02181]
      Warning Novochemy
      [NC-02181]
    • Therapeutical Effect:

      Cyclooxygenase Inhibitors Sean Ekins
  • Gas Chromatography
    • Retention Index (Kovats):

      2234 (estimated with error: 89) NIST Spectra mainlib_80024, replib_248649

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

Density: 1.2±0.1 g/cm3
Boiling Point: 483.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.8±3.0 kJ/mol
Flash Point: 246.0±27.3 °C
Index of Refraction: 1.582
Molar Refractivity: 72.7±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.55
ACD/LogD (pH 5.5): 1.10
ACD/BCF (pH 5.5): 1.98
ACD/KOC (pH 5.5): 24.24
ACD/LogD (pH 7.4): -0.68
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 59 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 43.6±7.0 dyne/cm
Molar Volume: 218.0±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) = 2.56
 Log Kow (Exper. database match) = 2.79
 Exper. Ref: Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 412.86 (Adapted Stein & Brown method)
 Melting Pt (deg C): 168.40 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.85E-007 (Modified Grain method)
 MP (exp database): 156 dec deg C
 Subcooled liquid VP: 4.04E-006 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): 221.7
 log Kow used: 2.79 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1196.2 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 : 6.32E-013 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.825E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.79 (exp database)
 Log Kaw used: -10.588 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 13.378
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8139
 Biowin2 (Non-Linear Model) : 0.6681
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8230 (weeks )
 Biowin4 (Primary Survey Model) : 3.7028 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2811
 Biowin6 (MITI Non-Linear Model): 0.1180
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.5147
 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): 0.000539 Pa (4.04E-006 mm Hg)
 Log Koa (Koawin est ): 13.378
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00557 
 Octanol/air (Koa) model: 5.86 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.167 
 Mackay model : 0.308 
 Octanol/air (Koa) model: 0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 172.4559 E-12 cm3/molecule-sec
 Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.744 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.238 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 252.7
 Log Koc: 2.403 

 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: 2.79 (expkow database)

 Volatilization from Water:
 Henry LC: 6.32E-013 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.486E+009 hours (6.192E+007 days)
 Half-Life from Model Lake : 1.621E+010 hours (6.754E+008 days)

 Removal In Wastewater Treatment:
 Total removal: 4.25 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 4.14 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 1.33e-005 1.49 1000 
 Water 17.4 360 1000 
 Soil 82.4 720 1000 
 Sediment 0.199 3.24e+003 0 
 Persistence Time: 767 hr




 

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