Try beta.chemspider
- 8 of 8 defined stereocentres
(3beta,8alpha,9beta,14beta,20S)-7-Oxocholest-5-en-3-yl acetate
C[C@@H](CCCC(C)C)[C@H]1CC[C@H]2[C@@]1(CC[C@@H]3[C@@H]2C(=O)C=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C
InChI=1S/C29H46O3/c1-18(2)8-7-9-19(3)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(32-20(4)30)16-21(28)17-26(27)31/h17-19,22-25,27H,7-16H2,1-6H3/t19-,22-,23+,24+,25+,27+,28-,29+/m0/s1
PMBSWZWCNKVWLV-AUWPKBBESA-N
CSID:10062512, http://www.chemspider.com/Chemical-Structure.10062512.html (accessed 19:27, May 21, 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) = 8.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 475.17 (Adapted Stein & Brown method) Melting Pt (deg C): 196.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.82E-009 (Modified Grain method) Subcooled liquid VP: 1.16E-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): 6.315e-005 log Kow used: 8.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00051329 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.22E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.679E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.69 (KowWin est) Log Kaw used: -4.042 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.732 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3499 Biowin2 (Non-Linear Model) : 0.0432 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9144 (months ) Biowin4 (Primary Survey Model) : 3.1089 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2477 Biowin6 (MITI Non-Linear Model): 0.0192 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4999 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): 1.55E-005 Pa (1.16E-007 mm Hg) Log Koa (Koawin est ): 12.732 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.194 Octanol/air (Koa) model: 1.32 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.875 Mackay model : 0.939 Octanol/air (Koa) model: 0.991 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 125.2388 E-12 cm3/molecule-sec Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.025 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): 0.907 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.184E+006 Log Koc: 6.073 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.266E-002 L/mol-sec Kb Half-Life at pH 8: 128.021 days Kb Half-Life at pH 7: 3.505 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.498 (BCF = 315.1) log Kow used: 8.69 (estimated) Volatilization from Water: Henry LC: 2.22E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 557 hours (23.21 days) Half-Life from Model Lake : 6253 hours (260.6 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 0.0173 1.89 1000 Water 1.38 1.44e+003 1000 Soil 30.7 2.88e+003 1000 Sediment 67.9 1.3e+004 0 Persistence Time: 4.78e+003 hr
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