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- Double-bond stereo
- 8 of 8 defined stereocentres
Methyl (22R,24E)-22-acetoxy-3-oxocholesta-1,4,24-trien-26-oate
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)C)[C@@H](C/C=C(\C)/C(=O)OC)OC(=O)C
InChI=1S/C30H42O5/c1-18(28(33)34-6)7-12-27(35-20(3)31)19(2)24-10-11-25-23-9-8-21-17-22(32)13-15-29(21,4)26(23)14-16-30(24,25)5/h7,13,15,17,19,23-27H,8-12,14,16H2,1-6H3/b18-7+/t19-,23-,24+,25-,26-,27+,29-,30+/m0/s1
CJXWFEZBFQONFN-YZOWWEOWSA-N
CSID:9515591, http://www.chemspider.com/Chemical-Structure.9515591.html (accessed 19:53, Apr 29, 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) = 6.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 501.48 (Adapted Stein & Brown method) Melting Pt (deg C): 198.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.78E-010 (Modified Grain method) Subcooled liquid VP: 2.52E-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): 0.001647 log Kow used: 6.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00629 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Methacrylates Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.03E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.458E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.73 (KowWin est) Log Kaw used: -7.376 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.106 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5051 Biowin2 (Non-Linear Model) : 0.6022 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9662 (months ) Biowin4 (Primary Survey Model) : 3.2802 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3601 Biowin6 (MITI Non-Linear Model): 0.0287 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5201 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): 3.36E-006 Pa (2.52E-008 mm Hg) Log Koa (Koawin est ): 14.106 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.893 Octanol/air (Koa) model: 31.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.97 Mackay model : 0.986 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 100.8252 E-12 cm3/molecule-sec Half-Life = 0.106 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.273 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 8.706249 E-17 cm3/molecule-sec Half-Life = 0.132 Days (at 7E11 mol/cm3) Half-Life = 3.159 Hrs Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.426E+005 Log Koc: 5.535 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.875E-003 L/mol-sec Kb Half-Life at pH 8: 4.506 years Kb Half-Life at pH 7: 45.056 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.484 (BCF = 3.046e+004) log Kow used: 6.73 (estimated) Volatilization from Water: Henry LC: 1.03E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.249E+006 hours (5.203E+004 days) Half-Life from Model Lake : 1.362E+007 hours (5.677E+005 days) Removal In Wastewater Treatment: Total removal: 93.68 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.90 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 0.0123 1.41 1000 Water 1.68 1.44e+003 1000 Soil 33.4 2.88e+003 1000 Sediment 64.9 1.3e+004 0 Persistence Time: 4.66e+003 hr
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