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phensuximide C11H11NO2 structure – Flashcards

Flashcard maker : Dennis Jennings

Contents

Experimental Melting Point:
Therapeutical Effect:
Drug Status:
Compound Source:
Retention Index (Kovats):
Retention Index (Lee):
Retention Index (Normal Alkane):
Retention Index (Linear):

Molecular Formula	C₁₁H₁₁NO₂
Average mass	189.210 Da
Density	1.2±0.1 g/cm³
Boiling Point	351.1±31.0 °C at 760 mmHg
Flash Point	164.6±17.2 °C
Molar Refractivity	51.4±0.3 cm³
Polarizability	20.4±0.5 10^-24cm³
Surface Tension	46.2±3.0 dyne/cm
Molar Volume	156.9±3.0 cm³

Experimental data
Predicted – ACD/Labs
Predicted – EPISuite
Predicted – ChemAxon

Experimental Physico-chemical Properties
- Experimental Melting Point:
  
  72 °C Jean-Claude Bradley Open Melting Point Dataset 21048
  
  71-72 °C LabNetwork LN01289837
Miscellaneous
- Therapeutical Effect:
  
  anticonvulsant Microsource
  [01505458]
- Drug Status:
  
  USP, INN, BAN Microsource
  [01505458]
- Compound Source:
  
  synthetic Microsource
  [01505458]

Gas Chromatography

Retention Index (Kovats):

1726 (estimated with error: 89) NIST Spectra mainlib_113827, replib_42290, replib_379791, replib_8157, replib_246109, replib_312899

1618 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.49 mm; Column length: 25 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 100 C; End T: 275 C; End time: 15 min; Start time: 2 min; CAS no: 86340; Active phase: SE-30; Phase thickness: 1.14 um; Data type: Kovats RI; Authors: Schepers, P.; Wijsbeek, J.; Franke, J.P.; de Zeeuw, R.A., Applicability of capillary gas chromatography to substance identification in toxicology by means of retention indices, J. Forensic Sci., 27(1), 1982, 49-60.) NIST Spectra nist ri

Retention Index (Lee):

284.01 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 86340; Active phase: Methyl Silicone; Data type: Lee RI; Authors: Eckel, W.P.; Ross, B.; Isensee, R.K., Pentobarbital found in ground water, Ground Water, 31(5), 1993, 801-804.) NIST Spectra nist ri

Retention Index (Normal Alkane):

1601 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 10 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 130 C; End T: 230 C; CAS no: 86340; Active phase: DB-1; Carrier gas: He; Phase thickness: 2.65 um; Data type: Normal alkane RI; Authors: Anderson, W.H.; Fuller, D.C., A simplified procedure for the isolation, characterization, and identification of weak acid and neutral drugs from whole blood, J. Anal. Toxicol., 11, 1987, 198-204.) NIST Spectra nist ri

1607 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 130 C; End T: 290 C; End time: 10 min; Start time: 1 min; CAS no: 86340; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Sharp, M.E., A rapid screening procedure for acidic and neutral drugs in blood by high resolution gas chromatography, J. Anal. Toxicol., 11, 1987, 8-11.) NIST Spectra nist ri

1634 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 86340; 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

1620 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 6 ft; 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: 86340; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W AW DMS; Data type: Normal alkane RI; Authors: Peel, H.W.; Perrigo, B., A practical gas chromatographic screening procedure for toxicological analysis, Can.Soc.Forens.Sci.J., 9(2), 1975, 69-74., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 6 ft; 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: 86340; Active phase: SE-30; Carrier gas: Nitrogen; Substrate: Chromosorb W AW DMS (80-100 mesh); Data type: Normal alkane RI; Authors: Peel, H.W.; Perrigo, B., A practical gas chromatographic screening procedure for toxicological analysis, Can. Soc. Forens. Sci. J., 9(2), 1976, 69-74.) NIST Spectra nist ri

Retention Index (Linear):

1607 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 120 C; End T: 280 C; End time: 5 min; CAS no: 86340; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Perrigo, B.J.; Ballantyne, D.J.; Peel, H.W., Condierations in developing a data base for drugs on a DBI capillary column, J. Can. Soc. Forensic Sci., 17(2), 1984, 41-49., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 120 C; End T: 280 C; End time: 5 min; CAS no: 86340; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Perrigo, B.J.; Peel, H.W.; Ballantyne, D.J., Use of Dual-Column Fused-Silica Capillary Gas Chromatography in Combination with Detector Response Factors for Analytical Toxicology., J. Chromatogr., 341, 1985, 81-88.) NIST Spectra nist ri

1603 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 120 C; End T: 280 C; End time: 5 min; CAS no: 86340; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Perrigo, B.J.; Ballantyne, D.J.; Peel, H.W., Condierations in developing a data base for drugs on a DBI capillary column, J. Can. Soc. Forensic Sci., 17(2), 1984, 41-49.) NIST Spectra nist ri

1611 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 12 K/min; Start T: 120 C; End T: 280 C; End time: 5 min; CAS no: 86340; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Perrigo, B.J.; Ballantyne, D.J.; Peel, H.W., Condierations in developing a data base for drugs on a DBI capillary column, J. Can. Soc. Forensic Sci., 17(2), 1984, 41-49.) NIST Spectra nist ri

1613 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 15 K/min; Start T: 120 C; End T: 280 C; End time: 5 min; CAS no: 86340; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Perrigo, B.J.; Ballantyne, D.J.; Peel, H.W., Condierations in developing a data base for drugs on a DBI capillary column, J. Can. Soc. Forensic Sci., 17(2), 1984, 41-49.) NIST Spectra nist ri

1620 (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: 86340; 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:	351.1±31.0 °C at 760 mmHg
Vapour Pressure:	0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization:	59.6±3.0 kJ/mol
Flash Point:	164.6±17.2 °C
Index of Refraction:	1.569
Molar Refractivity:	51.4±0.3 cm³
#H bond acceptors:	3
#H bond donors:	0
#Freely Rotating Bonds:	1
#Rule of 5 Violations:	0

ACD/LogP:	0.77
ACD/LogD (pH 5.5):	0.61
ACD/BCF (pH 5.5):	1.70
ACD/KOC (pH 5.5):	50.86
ACD/LogD (pH 7.4):	0.61
ACD/BCF (pH 7.4):	1.70
ACD/KOC (pH 7.4):	50.86
Polar Surface Area:	37 Å²
Polarizability:	20.4±0.5 10^-24cm³
Surface Tension:	46.2±3.0 dyne/cm
Molar Volume:	156.9±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) = 0.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 393.83 (Adapted Stein & Brown method)
 Melting Pt (deg C): 154.94 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.22E-006 (Modified Grain method)
 MP (exp database): 72 deg C
 Subcooled liquid VP: 1.17E-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): 7017
 log Kow used: 0.99 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4030.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.49E-009 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.497E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.99 (KowWin est)
 Log Kaw used: -6.736 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.726
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8402
 Biowin2 (Non-Linear Model) : 0.9369
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7282 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5111 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2007
 Biowin6 (MITI Non-Linear Model): 0.1397
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2962
 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): 0.00156 Pa (1.17E-005 mm Hg)
 Log Koa (Koawin est ): 7.726
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00192 
 Octanol/air (Koa) model: 1.31E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.065 
 Mackay model : 0.133 
 Octanol/air (Koa) model: 0.00104 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 25.5637 E-12 cm3/molecule-sec
 Half-Life = 0.418 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 5.021 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0991 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 274.5
 Log Koc: 2.439 

 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: 0.99 (estimated)

 Volatilization from Water:
 Henry LC: 4.49E-009 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.794E+005 hours (7474 days)
 Half-Life from Model Lake : 1.957E+006 hours (8.154E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 1.89 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.79 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 0.0546 10 1000 
 Water 41.4 900 1000 
 Soil 58.5 1.8e+003 1000 
 Sediment 0.0871 8.1e+003 0 
 Persistence Time: 999 hr

Click to predict properties on the Chemicalize site

phensuximide C11H11NO2 structure – Flashcards

Experimental Melting Point:

Therapeutical Effect:

Drug Status:

Compound Source:

Retention Index (Kovats):

Retention Index (Lee):

Retention Index (Normal Alkane):

Retention Index (Linear):

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