Try beta.chemspider
You have reached the page for a ChemSpider record that has been deprecated.
This page is not active and is only accessible by directly using this URL. If you have been directed here from another website or database please notify the administrator of that resource. See below for more details.
Cholest-4-en-3-one
CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C
InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25H,6-16H2,1-5H3
NYOXRYYXRWJDKP-UHFFFAOYSA-N
Date of deprecation: 09:40, Mar 23, 2015 Reason for deprecation: Deprecate record: 7 undefined sterocentres
If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 8.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 429.15 (Adapted Stein & Brown method) Melting Pt (deg C): 162.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.59E-007 (Modified Grain method) Subcooled liquid VP: 4.13E-006 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): 0.0002034 log Kow used: 8.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00039133 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.31E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.956E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.52 (KowWin est) Log Kaw used: -1.420 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.940 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2034 Biowin2 (Non-Linear Model) : 0.0017 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9024 (months ) Biowin4 (Primary Survey Model) : 2.9637 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0835 Biowin6 (MITI Non-Linear Model): 0.0126 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7517 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): 0.000551 Pa (4.13E-006 mm Hg) Log Koa (Koawin est ): 9.940 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00545 Octanol/air (Koa) model: 0.00214 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.164 Mackay model : 0.304 Octanol/air (Koa) model: 0.146 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 112.9865 E-12 cm3/molecule-sec Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.136 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.234 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.648E+006 Log Koc: 6.423 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 = 2.733 (BCF = 541.2) log Kow used: 8.52 (estimated) Volatilization from Water: Henry LC: 0.000931 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.235 hours Half-Life from Model Lake : 199.7 hours (8.322 days) Removal In Wastewater Treatment: Total removal: 94.03 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 0.0203 2.08 1000 Water 1.39 1.44e+003 1000 Soil 30 2.88e+003 1000 Sediment 68.6 1.3e+004 0 Persistence Time: 4.69e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight