PLANNED MAINTENANCE

There will be scheduled maintenance work beginning on Wednesday 26th February 2020 from 11:00 AM through to 12.00 PM (GMT).

During this time, you may not be able to log into ChemSpider. We apologise for any inconvenience this might cause and thank you for your patience.


ChemSpider 2D Image | PENTOTHAL | C11H18N2O2S

PENTOTHAL

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

More details:






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

(±)-THIOPENTAL
(±)Thiopental solution
200-659-6 [EINECS]
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-(1-methylbutyl)-2-thiobarbituric acid
5-Ethyl-5-(2-pentanyl)-2-thioxodihydro-4,6(1H,5H)-pyrimidindion [German] [ACD/IUPAC Name]
More...

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]
More...
  • 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




                    

Click to predict properties on the Chemicalize site






Advertisement