Try beta.chemspider
- 7 of 8 defined stereocentres
(3beta,20xi)-24-Oxo-20,24-epoxychol-5-en-3-yl acetate
CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4C5(CCC(=O)O5)C)C)C
InChI=1S/C26H38O4/c1-16(27)29-18-9-12-24(2)17(15-18)5-6-19-20-7-8-22(25(20,3)13-10-21(19)24)26(4)14-11-23(28)30-26/h5,18-22H,6-15H2,1-4H3/t18-,19-,20-,21-,22-,24-,25-,26?/m0/s1
ZSUHSKYVVTXINZ-ULGQVVFWSA-N
CSID:17468302, http://www.chemspider.com/Chemical-Structure.17468302.html (accessed 00:08, Apr 27, 2024)
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) = 5.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 488.51 (Adapted Stein & Brown method) Melting Pt (deg C): 204.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.67E-010 (Modified Grain method) Subcooled liquid VP: 5.35E-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): 0.03404 log Kow used: 5.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.077281 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.77E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.069E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.69 (KowWin est) Log Kaw used: -3.946 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.636 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3467 Biowin2 (Non-Linear Model) : 0.5277 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9270 (months ) Biowin4 (Primary Survey Model) : 3.2472 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6364 Biowin6 (MITI Non-Linear Model): 0.1781 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2176 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): 7.13E-006 Pa (5.35E-008 mm Hg) Log Koa (Koawin est ): 9.636 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.421 Octanol/air (Koa) model: 0.00106 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.938 Mackay model : 0.971 Octanol/air (Koa) model: 0.0783 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 114.8719 E-12 cm3/molecule-sec Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.117 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): 0.955 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.405E+005 Log Koc: 5.532 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 = 3.685 (BCF = 4843) log Kow used: 5.69 (estimated) Volatilization from Water: Henry LC: 2.77E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 432.4 hours (18.02 days) Half-Life from Model Lake : 4888 hours (203.7 days) Removal In Wastewater Treatment: Total removal: 90.26 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.49 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0191 1.4 1000 Water 4.26 1.44e+003 1000 Soil 44.1 2.88e+003 1000 Sediment 51.6 1.3e+004 0 Persistence Time: 3.29e+003 hr
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