ChemSpider 2D Image | Glutethimide | C13H15NO2

Glutethimide

  • Molecular FormulaC13H15NO2
  • Average mass217.264 Da
  • Monoisotopic mass217.110275 Da
  • ChemSpider ID3367

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

2,6-Piperidinedione, 3-ethyl-3-phenyl- [ACD/Index Name]
201-012-0 [EINECS]
3-Ethyl-3-phenyl-2,6-piperidindion [German] [ACD/IUPAC Name]
3-Ethyl-3-phenyl-2,6-piperidinedione [ACD/IUPAC Name]
3-Éthyl-3-phényl-2,6-pipéridinedione [French] [ACD/IUPAC Name]
3-ethyl-3-phenylpiperidine-2,6-dione
77-21-4 [RN]
a-Ethyl-a-phenylglutarimide
DL-Glutethimide
Doriden [Trade name]
More...

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

AI3-50601 [DBID]
C07489 [DBID]
CC 11511 [DBID]
D00532 [DBID]
DEA No. 2550 [DBID]
HSDB 3088 [DBID]
NSC 95239 [DBID]
NSC95239 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1862 (estimated with error: 89) NIST Spectra mainlib_352165, replib_246236, replib_250553, replib_312891, replib_379646
      1830 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 6 ft; Column type: Packed; CAS no: 77214; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W; Data type: Kovats RI; Authors: McLinden, V.J.; Stenhouse, A.M., A chromatography system for drug identification, Forensic Sci. Int., 13, 1979, 71-79., 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: 77214; Active phase: SE-30; Carrier gas: N2; 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
      1837 (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: 77214; Active phase: BP-1; Carrier gas: N2; 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
      1840 (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: 77214; Active phase: BP-1; Carrier gas: N2; 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.) NIST Spectra nist ri
      1879 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Start T: 250 C; CAS no: 77214; Active phase: SPB-1; Carrier gas: He; Data type: Kovats RI; Authors: Lora-Tamayo, C.; Rams, M.A.; Chacon, J.M.R., Gas Chromatographic Data for 187 Nitrogen- or Phosphorus-Containing Drugs and Metabolites of Toxicological Interest Analysed on Methyl Silicone Capillary Columns, J. Chromatogr., 374, 1986, 73-85.) NIST Spectra nist ri
      1818 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 12 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 120 C; End T: 300 C; End time: 12 min; Start time: 2 min; CAS no: 77214; Active phase: SE-30; Carrier gas: He; Phase thickness: 0.45 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
      1820 (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: 77214; 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
      1823 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 180 C; CAS no: 77214; Active phase: OV-1; Substrate: Chromosorb G; Data type: Kovats RI; Authors: Dubsky, H.; Hana, K.; Komarkova, M.; Rittich, B., Pouziti kovatsovych indexu pri toxikologickych analysach, Chem. Listy, 72, 1978, 980-984.) NIST Spectra nist ri
      1841 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 200 C; CAS no: 77214; Active phase: OV-1; Substrate: Chromosorb G; Data type: Kovats RI; Authors: Dubsky, H.; Hana, K.; Komarkova, M.; Rittich, B., Pouziti kovatsovych indexu pri toxikologickych analysach, Chem. Listy, 72, 1978, 980-984.) NIST Spectra nist ri
      1845 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 6 ft; Column type: Packed; Start T: 200 C; CAS no: 77214; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G AW DMCS (80-100 mesh); 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: 77214; Active phase: OV-1; Data type: Kovats RI; Authors: Berninger, H.; Moller, M.R., Retentionsindices zur gaschromatographischen Identifizierung von Arzneimitteln, Arch. Toxicol., 37, 1977, 295-305.) 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: 77214; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G AW DMCS (80-100 mesh); 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
      1870 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; CAS no: 77214; Active phase: OV-1; Carrier gas: N2; Substrate: Chromosorb G, AW-DMCS; Data type: Kovats RI; Authors: Berninger, H.; Grunnagel, R.; Mall, S.; Moller, M.R., Gas chromatographic identification of unknown substances from body fluids by menas of retention indices, Beitr. Gerichtl. Med., 33, 1975, 185-191.) NIST Spectra nist ri
      1875 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 6 ft; Column type: Packed; CAS no: 77214; Active phase: OV-1; Carrier gas: N2; Substrate: Chromosorb G, AW-DMCS; Data type: Kovats RI; Authors: Berninger, H.; Grunnagel, R.; Mall, S.; Moller, M.R., Gas chromatographic identification of unknown substances from body fluids by menas of retention indices, Beitr. Gerichtl. Med., 33, 1975, 185-191.) NIST Spectra nist ri
      1849 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Start T: 220 C; CAS no: 77214; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.2 um; Data type: Kovats RI; Authors: Phillips, A.M.; Logan, B.K.; Stafford, D.T., Further applications for capillary gas chromatography in routine quantitative toxicological analyses, J. Hi. Res. Chromatogr., 13, 1990, 754-758.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1818.1 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 120 C; End T: 280 C; End time: 22 min; Start time: 1 min; CAS no: 77214; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Manca, D.; Ferron, L.; Weber, J-P., A System for Toxicological Screening by Capillary Gas Chromatography with Use of Drug Retention Index Based on Nitrogen-Containing Reference Compounds, Clin. Chem., 35(4), 1989, 601-607.) NIST Spectra nist ri
      1794 (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: 77214; 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
      1809 (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: 77214; 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
      1836 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 10 m; Column type: Capillary; CAS no: 77214; Active phase: CP Sil 5 CB; Phase thickness: 5.2 um; Data type: Normal alkane RI; Authors: Bogusz, M.; Bialka, J.; Gierz, J.; Klys, M., Use of short, wide-bore capillary columns in GC toxicological screening, J. Anal. Toxicol., 10(4), 1986, 135-138., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 77214; 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
      1850 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 10 m; Column type: Capillary; Description: 100 0C (2 min) ^ 20 0C/min -> 180 0C ^ 7.5 0C/min -> 280 0C (6 min); CAS no: 77214; Active phase: CP Sil 5 CB; Phase thickness: 5.2 um; Data type: Normal alkane RI; Authors: Bogusz, M.; Bialka, J.; Gierz, J.; Klys, M., Use of short, wide-bore capillary columns in GC toxicological screening, J. Anal. Toxicol., 10(4), 1986, 135-138.) NIST Spectra nist ri
      1855 (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: 77214; Active phase: SE-30; Substrate: Gas Chrom P; 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
      1825 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 6 ft; Column type: Packed; Start T: 200 C; CAS no: 77214; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G AW DMCS (80-100 mesh); 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.) NIST Spectra nist ri
      1810 (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: 77214; 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: 77214; 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
      1844.8 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 12.5 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 110 C; End T: 290 C; End time: 6.5 min; Start time: 1 min; CAS no: 77214; Active phase: Ultra-2; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Watts, V.W.; Simonick, T.F., A retention index library for commonly encountered drugs and metabolites using tri-n-alkylamines as reference compounds, nitrogen-phosphorus detectors, and dual capillary chromatography, J. Anal. Toxicol., 11, 1987, 210-214.) NIST Spectra nist ri
      1888 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 77214; 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):

      1844 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.75 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 160 C; End T: 280 C; End time: 12 min; CAS no: 77214; Active phase: SPB-1; Carrier gas: He; Phase thickness: 1.0 um; Data type: Linear RI; Authors: Christ, D.W.; Noomano, P.; Rosas, M.; Rhone, D., Retention indices by wide-bore capillary gas chromatography with nitrogen-phosphorus detection, J. Anal. Toxicol., 12, 1988, 84-88.) NIST Spectra nist ri
      1797 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 12 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 120 C; End T: 250 C; CAS no: 77214; Active phase: CBP-1; Carrier gas: N2; Data type: Linear RI; Authors: Oyama, N.; Sano, T.; Syoyama, M.; Maeda, K., Studies on systematic analysis of poisonous compounds in forensic chemistry. II. Application of capillary column gas chromatography to substance identification by means of retention indices, Eisei Kagaku, 33(5), 1987, 342-348.) NIST Spectra nist ri
      1806 (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: 77214; 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: 77214; 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
      1803 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 12 m; Column type: Capillary; Heat rate: 20 K/min; Start T: 50 C; End T: 300 C; End time: 3 min; Start time: 1 min; CAS no: 77214; Active phase: Methyl Silicone; Carrier gas: He; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Newton, B.; Foery, R.F., Retention indices and dual capillary gas chromatography for rapid identification of sedative hypnotic drugs in emergency toxicology, J. Anal. Toxicol., 8, 1984, 129-134.) NIST Spectra nist ri
      1825 (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: 77214; 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
      1902.4 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 77214; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2008.) NIST Spectra nist ri
      1875 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 12 m; Column type: Capillary; Heat rate: 20 K/min; Start T: 50 C; End T: 300 C; End time: 3 min; Start time: 1 min; CAS no: 77214; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: He; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Newton, B.; Foery, R.F., Retention indices and dual capillary gas chromatography for rapid identification of sedative hypnotic drugs in emergency toxicology, J. Anal. Toxicol., 8, 1984, 129-134.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 393.5±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.3±3.0 kJ/mol
Flash Point: 161.8±25.0 °C
Index of Refraction: 1.529
Molar Refractivity: 60.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.70
ACD/LogD (pH 5.5): 2.20
ACD/BCF (pH 5.5): 27.69
ACD/KOC (pH 5.5): 375.03
ACD/LogD (pH 7.4): 2.20
ACD/BCF (pH 7.4): 27.69
ACD/KOC (pH 7.4): 374.99
Polar Surface Area: 46 Å2
Polarizability: 23.9±0.5 10-24cm3
Surface Tension: 39.2±3.0 dyne/cm
Molar Volume: 195.7±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) =  1.74
    Log Kow (Exper. database match) =  1.90
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.97E-008  (Modified Grain method)
    MP  (exp database):  84 deg C
    Subcooled liquid VP: 1.09E-007 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):  848.5
       log Kow used: 1.90 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  999 mg/L (30 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  831.94 mg/L
    Wat Sol (Exper. database match) =  999.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.78E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.001E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.90  (exp database)
  Log Kaw used:  -6.709  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.609
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5883
   Biowin2 (Non-Linear Model)     :   0.4998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5289  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3857  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2638
   Biowin6 (MITI Non-Linear Model):   0.1388
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0507
 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):  1.45E-005 Pa (1.09E-007 mm Hg)
  Log Koa (Koawin est  ): 8.609
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.206 
       Octanol/air (Koa) model:  9.98E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.882 
       Mackay model           :  0.943 
       Octanol/air (Koa) model:  0.00792 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.6734 E-12 cm3/molecule-sec
      Half-Life =     0.373 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.476 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.912 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1226
      Log Koc:  3.089 

 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 = 0.763 (BCF = 5.794)
       log Kow used: 1.90 (expkow database)

 Volatilization from Water:
    Henry LC:  4.78E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.805E+005  hours   (7523 days)
    Half-Life from Model Lake :  1.97E+006  hours   (8.207E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.07  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       0.0623          8.95         1000       
   Water     25.9            900          1000       
   Soil      74              1.8e+003     1000       
   Sediment  0.0894          8.1e+003     0          
     Persistence Time: 1.25e+003 hr




                    

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