ChemSpider 2D Image | Thiopental | C11H18N2O2S

Thiopental

  • Molecular FormulaC11H18N2O2S
  • Average mass242.338 Da
  • Monoisotopic mass242.108902 Da
  • ChemSpider ID2272258

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

200-984-3 [EINECS]
4,6(1H,5H)-pyrimidinedione, 5-ethyl-2-mercapto-5-(1-methylbutyl)-
4,6(1H,5H)-Pyrimidinedione, 5-ethyldihydro-5-(1-methylbutyl)-2-thioxo- [ACD/Index Name]
5-ethyl-2-mercapto-5-(1-methylbutyl)pyrimidine-4,6(1H,5H)-dione
5-ethyl-5-(1-methylbutyl)-2-sulfanylpyrimidine-4,6(1H,5H)-dione
5-Ethyl-5-(2-pentanyl)-2-thioxodihydro-4,6(1H,5H)-pyrimidindion [German] [ACD/IUPAC Name]
5-Ethyl-5-(2-pentanyl)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione [ACD/IUPAC Name]
5-Éthyl-5-(2-pentanyl)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione [French] [ACD/IUPAC Name]
5-Ethyl-5-(pentan-2-yl)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
76-75-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS018477 [DBID]
AIDS-018477 [DBID]
BRN 0209361 [DBID]
C07521 [DBID]
DivK1c_000993 [DBID]
KBio1_000993 [DBID]
KBio2_002272 [DBID]
KBio2_004840 [DBID]
KBio2_007408 [DBID]
KBio3_002803 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
  • 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




                    

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