(3β)-3-[(Trimethylsilyl)oxy]cholest-5-ene

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

Gas Chromatography

Retention Index (Kovats):

Retention Index (Normal Alkane):

3110 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Description: 50 0C (3 min) -> 185 0C ^ 5 K/min -> 280 0C; CAS no: 1856059; Active phase: Ultra-1; Carrier gas: H2; Phase thickness: 0.17 um; Data type: Normal alkane RI; Authors: Axelson, M.; Ellis, E.; Mork, B.; Garmark, K.; Abrahamsson, A.; Bjorkhem, I.; Ericzon, B.-G.; Einarsson, C., Bile acid synthesis in cultured human hepatocytes: support for an alternative biosynthetic pathway to cholic acid, Hepatology, 31(6), 2000, 1305-1312.) NIST Spectra nist ri

3101.3 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Description: 170 0C ^ 10 0C/min -> 220 0C ^ 0.4 0C/min -> 236 0C; CAS no: 1856059; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Lai, S.-M.; Gray, J.I.; Zabik, M.E., Evaluation of solid phase extraction and gas chromatography for determination of cholesterol oxidation products in spray-dried whole egg, J. Agric. Food Chem., 43, 1995, 1122-1126.) NIST Spectra nist ri

3144 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 180 0C (1) ^ 8 0C/mib -> 220 0C ^ 3 0C/min -> 250 0C ^ 14 0C/min -> 280 0C; CAS no: 1856059; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.11 um; Data type: Normal alkane RI; Authors: Georgakopoulos, C.G.; Tsika, O.G.; Kiburis, J.C.; Jurs, P.C., Prediction of Gas Chromatographic Relative Retention Times of Anabolic Steroids, Anal. Chem., 63(18), 1991, 2025-2028.) NIST Spectra nist ri

3132 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 25 K/min; Start T: 80 C; End T: 280 C; CAS no: 1856059; Active phase: Methyl Silicone; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ichimiya, H.; Egestad, B.; Nazer, H.; Baginski, E.S.; Clayton, P.T.; Sjovall, J., Bile acids and bile alcohols in a child with hepatic 3.beta.-hydroxy-.DELTA.5-C27-steroid dehydrogenase deficiency: effects of chenodeoxycholic acid treatment, J. Lipid Res., 32, 1991, 829-841.) NIST Spectra nist ri

3138.7 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 1856059; Active phase: SE-30; Carrier gas: N2; Data type: Normal alkane RI; Authors: Kovacheva, E.; Ganchev, G.; Neicheva, A.; Ivanova, I.; Konoushlieva, M.; Andreev, V., Gas chromatographic determination of sterols in fat-soluble concentrates obtained from plant materials, J. Chromatogr., 509, 1990, 79-84.) NIST Spectra nist ri

3168.9 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; CAS no: 1856059; Active phase: OV-101; Carrier gas: He; Data type: Normal alkane RI; Authors: Korahani, V.; Bascoul, J.; de Paulet, A.C., Capillary column gas-liquid chromatographic anaylsis of cholesterol derivatives. Application to the autoxidation products of cholesterol, J. Chromatogr., 211, 1981, 392-397.) NIST Spectra nist ri

3138.5 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; CAS no: 1856059; Active phase: OV-101; Carrier gas: He; Data type: Normal alkane RI; Authors: Korahani, V.; Bascoul, J.; de Paulet, A.C., Capillary column gas-liquid chromatographic anaylsis of cholesterol derivatives. Application to the autoxidation products of cholesterol, J. Chromatogr., 211, 1981, 392-397.) NIST Spectra nist ri

3135.9 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; CAS no: 1856059; Active phase: SE-30; Data type: Normal alkane RI; Authors: VandenHeuvel, W.J.A., The gas-liquid chromatography of dimethylsilyl, trimethylsilyl and chloromethyldimethylsilyl ethers of steroids. Mechanism of silyl ether formation and effect of trimethylsilylation upon detector response, J. Chromatogr., 27, 1967, 85-95.) NIST Spectra nist ri

Retention Index (Linear):

3178 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 70 C; End T: 290 C; CAS no: 1856059; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Hoffmann, G.; Aramaki, S.; Blum-Hoffmann, E.; Nyhan, W.L.; Sweetman, L., Quantitative analysis for organic acids in biological samples: batch isolation followed by gas chromatographic-mass spectrometric analysis, Clin. Chem., 35(4), 1989, 587-595.) NIST Spectra nist ri

3101 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 20 m; Column type: Packed; Heat rate: 1 K/min; Start T: 180 C; CAS no: 1856059; Active phase: SE-30; Carrier gas: He; Data type: Linear RI; Authors: Luyten, J.A.; Rutten, G.A.F.M., Analysis of Steroids by High-Resolution Gas-Liquid Chromatography. II. Application to Urinary Samples, J. Chromatogr., 91, 1974, 393-406.) NIST Spectra nist ri

3120 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 20 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 220 C; CAS no: 1856059; Active phase: OV-1; Carrier gas: He; Data type: Linear RI; Authors: Luyten, J.A.; Rutten, G.A.F.M., Analysis of Steroids by High-Resolution Gas-Liquid Chromatography. II. Application to Urinary Samples, J. Chromatogr., 91, 1974, 393-406.) NIST Spectra nist ri

3122 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 20 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 200 C; CAS no: 1856059; Active phase: SE-30; Carrier gas: He; Data type: Linear RI; Authors: Luyten, J.A.; Rutten, G.A.F.M., Analysis of Steroids by High-Resolution Gas-Liquid Chromatography. II. Application to Urinary Samples, J. Chromatogr., 91, 1974, 393-406.) NIST Spectra nist ri

3144.9 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.18 mm; Column length: 10 m; Column type: Capillary; Heat rate: 40 K/min; Start T: 70 C; End T: 320 C; End time: 2 min; Start time: 2 min; CAS no: 1856059; Active phase: DB-5MS; Phase thickness: 0.18 um; Data type: Linear RI; Authors: Jonsson, P.; Johansson, A.I.; Gullberg, J.; Trygg, J.; Jiye, A.; Grung, B.; Marklund, S.; Sjostrom, M.; Antti, H.; Moritz, T., High-throughput data analysis for detecting and identifying differences between samples in GC/MS-based metabolomic analyses, Anal. Chem., 77, 2005, 5635-5642.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:	0.9±0.1 g/cm³
Boiling Point:	489.2±24.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization:	72.7±3.0 kJ/mol
Flash Point:	260.7±13.1 °C
Index of Refraction:	1.502
Molar Refractivity:	142.8±0.4 cm³
#H bond acceptors:	1
#H bond donors:	0
#Freely Rotating Bonds:	7
#Rule of 5 Violations:	1

ACD/LogP:	12.21
ACD/LogD (pH 5.5):	10.38
ACD/BCF (pH 5.5):	1000000.00
ACD/KOC (pH 5.5):	10000000.00
ACD/LogD (pH 7.4):	10.38
ACD/BCF (pH 7.4):	1000000.00
ACD/KOC (pH 7.4):	10000000.00
Polar Surface Area:	9 Å²
Polarizability:	56.6±0.5 10^-24cm³
Surface Tension:	32.6±5.0 dyne/cm
Molar Volume:	483.9±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) =  11.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.14E-008  (Modified Grain method)
    Subcooled liquid VP: 8.86E-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):  3.482e-007
       log Kow used: 11.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00021931 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E+000  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.445E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  11.21  (KowWin est)
  Log Kaw used:  1.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.598
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1612
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7609  (months      )
   Biowin4 (Primary Survey Model) :   2.8788  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2413
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5591
 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):  0.000118 Pa (8.86E-007 mm Hg)
  Log Koa (Koawin est  ): 9.598
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0254 
       Octanol/air (Koa) model:  0.000973 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.478 
       Mackay model           :  0.67 
       Octanol/air (Koa) model:  0.0722 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.2488 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.935 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.574 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.683E+008
      Log Koc:  8.566 

 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: 11.21 (estimated)

 Volatilization from Water:
    Henry LC:  1 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.187  hours
    Half-Life from Model Lake :      203.5  hours   (8.478 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0121          1.24         1000       
   Water     1.39            1.44e+003    1000       
   Soil      30.1            2.88e+003    1000       
   Sediment  68.5            1.3e+004     0          
     Persistence Time: 4.72e+003 hr

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