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Thiopental C11H18N2O2S structure – Flashcards

Flashcard maker : Anna Collins

Contents

Experimental Melting Point:
Retention Index (Kovats):
Retention Index (Normal Alkane):
Retention Index (Linear):

Molecular Formula	C₁₁H₁₈N₂O₂S
Average mass	242.338 Da
Density	1.2±0.1 g/cm³
Boiling Point
Flash Point
Molar Refractivity	65.6±0.4 cm³
Polarizability	26.0±0.5 10^-24cm³
Surface Tension	48.9±5.0 dyne/cm
Molar Volume	207.6±5.0 cm³

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

Experimental Physico-chemical Properties
- Experimental Melting Point:
  
  155-160 °C LabNetwork LN01313229

Gas Chromatography

Retention Index (Kovats):

1922 (estimated with error: 89) NIST Spectra mainlib_42425, replib_335176, replib_246382, replib_125806

1855 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.53 mm; Column length: 25 m; Column type: Capillary; Start T: 200 C; CAS no: 76755; Active phase: BP-1; Carrier gas: N2; Salt/Mix CASNO: 71-73-8; 7438-31-5; Phase thickness: 1 um; Data type: Kovats RI; Authors: Japp, M.; Gill, R.; Osselton, M.D., Comparison of drug retention indices determined on packed, wide bore capillary and narrow bore capillary columns, J. Forensic Sci., 32(6), 1987, 1574-1586., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 6 ft; Column type: Packed; Start T: 200 C; CAS no: 76755; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G AW DMCS (80-100 mesh); Salt/Mix CASNO: 71-73-8; 7438-31-5; Data type: Kovats RI; Authors: Moller, M.R., Comparability of retention indices of polar substances at elevated temperatures, Chromatographia, 9(7), 1976, 311-314., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Packed; Start T: 200 C; CAS no: 76755; Active phase: OV-1; Salt/Mix CASNO: 71-73-8; 7438-31-5; Data type: Kovats RI; Authors: Berninger, H.; Moller, M.R., Retentionsindices zur gaschromatographischen Identifizierung von Arzneimitteln, Arch. Toxicol., 37, 1977, 295-305., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Packed; Heat rate: 30 K/min; Start T: 100 C; End T: 310 C; End time: 5 min; Start time: 3 min; CAS no: 76755; Active phase: SE-30; Carrier gas: N2; Salt/Mix CASNO: 71-73-8; 7438-31-5; Data type: Kovats RI; Authors: Maurer, H.H., Identification and differentiation of barbiturates, other sedative-hypnotics and their metabolites in urine integrated in a general screening procedure using computerized gas chromatography-mass spectrometry, J. Chromatogr., 530, 1990, 307-326.) NIST Spectra nist ri

1850 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Start T: 200 C; CAS no: 76755; Active phase: BP-1; Carrier gas: N2; Salt/Mix CASNO: 71-73-8; 7438-31-5; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Japp, M.; Gill, R.; Osselton, M.D., Comparison of drug retention indices determined on packed, wide bore capillary and narrow bore capillary columns, J. Forensic Sci., 32(6), 1987, 1574-1586.) NIST Spectra nist ri

1846 (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: 76755; Active phase: SE-30; Salt/Mix CASNO: 71-73-8; 7438-31-5; 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

1860 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 6 ft; Column type: Packed; Start T: 200 C; CAS no: 76755; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G AW DMCS (80-100 mesh); Salt/Mix CASNO: 71-73-8; 7438-31-5; Data type: Kovats RI; Authors: Moller, M.R., Comparability of retention indices of polar substances at elevated temperatures, Chromatographia, 9(7), 1976, 311-314.) NIST Spectra nist ri

1865 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 6 ft; Column type: Packed; Start T: 200 C; CAS no: 76755; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G AW DMCS (80-100 mesh); Salt/Mix CASNO: 71-73-8; 7438-31-5; Data type: Kovats RI; Authors: Moller, M.R., Comparability of retention indices of polar substances at elevated temperatures, Chromatographia, 9(7), 1976, 311-314.) NIST Spectra nist ri

Retention Index (Normal Alkane):

1855 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 76755; Active phase: HP-1; Carrier gas: Helium; Salt/Mix CASNO: 71-73-8; 7438-31-5; Data type: Normal alkane RI; Authors: Grigor’ev, A.M.; Bozhko, E.S.; Rudakova, L.V., Use of correlation between retention indices on low-polarity phases for screening comp-lex mixtures by gas chromatography-mass spectrometry, Rus. J. Anal. Chem., 64(2), 2009, 140-143, In original 156-159.) NIST Spectra nist ri

1842 (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: 76755; Active phase: DB-1; Carrier gas: He; Salt/Mix CASNO: 71-73-8; 7438-31-5; 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

1840 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 2.5 K/min; Start T: 120 C; End T: 200 C; CAS no: 76755; Active phase: SE-30; Substrate: Gas Chrom P; Salt/Mix CASNO: 71-73-8; 7438-31-5; Data type: Normal alkane RI; Authors: Marozzi, E.; Gambaro, V.; Saligari, E.; Mariani, R.; Lodi, F., Use of the retention index in gas chromatographic studies of drugs, J. Anal. Toxicol., 6, 1982, 185-192.) NIST Spectra nist ri

1850 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 6 ft; Column type: Packed; Start T: 200 C; CAS no: 76755; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G AW DMCS (80-100 mesh); Salt/Mix CASNO: 71-73-8; 7438-31-5; Data type: Normal alkane RI; Authors: Moller, M.R., Comparability of retention indices of polar substances at elevated temperatures, Chromatographia, 9(7), 1976, 311-314., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 2.5 K/min; Start T: 120 C; End T: 200 C; CAS no: 76755; Active phase: OV-1; Substrate: Gas Chrom P; Salt/Mix CASNO: 71-73-8; 7438-31-5; Data type: Normal alkane RI; Authors: Marozzi, E.; Gambaro, V.; Saligari, E.; Mariani, R.; Lodi, F., Use of the retention index in gas chromatographic studies of drugs, J. Anal. Toxicol., 6, 1982, 185-192.) NIST Spectra nist ri

1859 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 76755; Active phase: Methyl Silicone; Salt/Mix CASNO: 71-73-8; 7438-31-5; 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

1867.4 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 12 m; Column type: Capillary; Heat rate: .5 K/min; Start T: 100 C; End T: 310 C; End time: 10 min; Start time: 2 min; CAS no: 76755; Active phase: DB-5; Carrier gas: He; Salt/Mix CASNO: 71-73-8; 7438-31-5; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Drummer, O.H.; Horomidis, S.; Kourtis, S.K.; Syrjanen, M.L.; Tippet, P., Capillary gas chromatographic drug screen for use in forensic toxicology, J. Anal. Toxicol., 18, 1994, 134-138.) NIST Spectra nist ri

1868.3 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Description: 70 0C (0.7 min) ^ 20 0C/min -; 140 0C ^ 10 0C/min -; 280 0C (4 min); CAS no: 76755; Active phase: NB-54; Carrier gas: He; Salt/Mix CASNO: 71-73-8; 7438-31-5; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Ojanpera, I.; Rasanen, I.; Vuori, E., Automated quantitative screening for acidic and neutral drugs in whole blood by dual-column capillary gas chromatography, J. Anal. Toxicol., 15, 1991, 204-208.) NIST Spectra nist ri

Retention Index (Linear):

1837 (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: 76755; Active phase: DB-1; Carrier gas: He; Salt/Mix CASNO: 71-73-8; 7438-31-5; 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: 76755; Active phase: DB-1; Carrier gas: He; Salt/Mix CASNO: 71-73-8; 7438-31-5; 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

1850 (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: 76755; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W; Salt/Mix CASNO: 71-73-8; 7438-31-5; 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:	1.544
Molar Refractivity:	65.6±0.4 cm³
#H bond acceptors:	4
#H bond donors:	2
#Freely Rotating Bonds:	4
#Rule of 5 Violations:	0

ACD/LogP:	2.99
ACD/LogD (pH 5.5):	2.93
ACD/BCF (pH 5.5):	98.38
ACD/KOC (pH 5.5):	922.98
ACD/LogD (pH 7.4):	2.48
ACD/BCF (pH 7.4):	34.81
ACD/KOC (pH 7.4):	326.58
Polar Surface Area:	90 Å²
Polarizability:	26.0±0.5 10^-24cm³
Surface Tension:	48.9±5.0 dyne/cm
Molar Volume:	207.6±5.0 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) = 2.87
 Log Kow (Exper. database match) = 2.85
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 503.63 (Adapted Stein & Brown method)
 Melting Pt (deg C): 214.29 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.15E-010 (Modified Grain method)
 Subcooled liquid VP: 2.22E-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): 96.01
 log Kow used: 2.85 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 31.669 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.35E-009 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 7.141E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.85 (exp database)
 Log Kaw used: -6.586 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.436
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8685
 Biowin2 (Non-Linear Model) : 0.9618
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.3431 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.7555 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4109
 Biowin6 (MITI Non-Linear Model): 0.2587
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.9605
 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): 2.96E-006 Pa (2.22E-008 mm Hg)
 Log Koa (Koawin est ): 9.436
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.01 
 Octanol/air (Koa) model: 0.00067 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.973 
 Mackay model : 0.988 
 Octanol/air (Koa) model: 0.0509 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 27.0125 E-12 cm3/molecule-sec
 Half-Life = 0.396 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.752 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 75.94
 Log Koc: 1.880 

 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 = 1.494 (BCF = 31.22)
 log Kow used: 2.85 (expkow database)

 Volatilization from Water:
 Henry LC: 6.35E-009 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.435E+005 hours (5981 days)
 Half-Life from Model Lake : 1.566E+006 hours (6.525E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 4.60 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 4.48 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 0.228 9.5 1000 
 Water 17.4 900 1000 
 Soil 82.1 1.8e+003 1000 
 Sediment 0.285 8.1e+003 0 
 Persistence Time: 1.23e+003 hr

Click to predict properties on the Chemicalize site

Thiopental C11H18N2O2S structure – Flashcards

Experimental Melting Point:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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