ethotoin C11H12N2O2 structure – Flashcards

Flashcard maker : Alexandra Robertson

Molecular Formula C11H12N2O2
Average mass 204.225 Da
Density 1.2±0.1 g/cm3
Boiling Point
Flash Point
Molar Refractivity 54.8±0.3 cm3
Polarizability 21.7±0.5 10-24cm3
Surface Tension 43.2±3.0 dyne/cm
Molar Volume 170.6±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      94 °C Jean-Claude Bradley Open Melting Point Dataset 21931
      90-92 °C LabNetwork LN01293408
  • Miscellaneous
    • Therapeutical Effect:

      anticonvulsant Microsource
      [01505428]
    • Drug Status:

      USP, INN, BAN, JAN Microsource
      [01505428]
    • Compound Source:

      synthetic Microsource
      [01505428]
  • Gas Chromatography
    • Retention Index (Kovats):

      1818 (estimated with error: 83) NIST Spectra mainlib_113832, replib_246170, replib_312902, replib_22558, replib_244335
    • Retention Index (Normal Alkane):

      1800 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 86351; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
      1848 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 86351; Active phase: Apolane; Data type: Normal alkane RI; Authors: Huggett, A.; Andrews, P.; Flanagan, R.J., Rapid Micro-Method for the Measurement of Paracetamol in Blood Plasma or Serum Using Gas-Liquid Chromatography with Flame-Ionisation Detection., J. Chromatogr., 209, 1981, 67-76.) NIST Spectra nist ri
    • Retention Index (Linear):

      1790 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 1.8 m; Column type: Packed; Heat rate: 8 K/min; Start T: 130 C; End T: 290 C; End time: 8 min; Start time: 2 min; CAS no: 86351; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W; Data type: Linear RI; Authors: Perrigo, B.J.; Peel, H.W., The use of retention indices and temperature-programmed gas chromatography in analytical toxicology, J. Chromatogr. Sci., 19, 1981, 219-226.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.555
Molar Refractivity: 54.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.86
ACD/LogD (pH 5.5): 1.10
ACD/BCF (pH 5.5): 4.02
ACD/KOC (pH 5.5): 94.10
ACD/LogD (pH 7.4): 1.01
ACD/BCF (pH 7.4): 3.25
ACD/KOC (pH 7.4): 76.10
Polar Surface Area: 49 Å2
Polarizability: 21.7±0.5 10-24cm3
Surface Tension: 43.2±3.0 dyne/cm
Molar Volume: 170.6±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) = 1.19
 Log Kow (Exper. database match) = 1.05
 Exper. Ref: Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 424.34 (Adapted Stein & Brown method)
 Melting Pt (deg C): 177.26 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.54E-007 (Modified Grain method)
 MP (exp database): 94 deg C
 Subcooled liquid VP: 2.11E-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): 5280
 log Kow used: 1.05 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 30.238 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.69E-010 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.311E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.05 (exp database)
 Log Kaw used: -7.821 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.871
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7784
 Biowin2 (Non-Linear Model) : 0.8708
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7699 (weeks )
 Biowin4 (Primary Survey Model) : 3.5580 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1857
 Biowin6 (MITI Non-Linear Model): 0.1132
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5566
 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): 0.000281 Pa (2.11E-006 mm Hg)
 Log Koa (Koawin est ): 8.871
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0107 
 Octanol/air (Koa) model: 0.000182 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.278 
 Mackay model : 0.46 
 Octanol/air (Koa) model: 0.0144 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 14.4405 E-12 cm3/molecule-sec
 Half-Life = 0.741 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 8.888 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.369 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 308.6
 Log Koc: 2.489 

 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 = 0.108 (BCF = 1.284)
 log Kow used: 1.05 (expkow database)

 Volatilization from Water:
 Henry LC: 3.69E-010 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.268E+006 hours (9.448E+004 days)
 Half-Life from Model Lake : 2.474E+007 hours (1.031E+006 days)

 Removal In Wastewater Treatment:
 Total removal: 1.89 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.80 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 0.00868 17.8 1000 
 Water 34.2 360 1000 
 Soil 65.7 720 1000 
 Sediment 0.0692 3.24e+003 0 
 Persistence Time: 611 hr




 

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