Try beta.chemspider
5-Hydroxy-6-oxospirostan-3-yl acetate
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(=O)C6(C5(CCC(C6)OC(=O)C)C)O)C)C)OC1
InChI=1S/C29H44O6/c1-16-6-11-29(33-15-16)17(2)25-23(35-29)13-22-20-12-24(31)28(32)14-19(34-18(3)30)7-10-27(28,5)21(20)8-9-26(22,25)4/h16-17,19-23,25,32H,6-15H2,1-5H3
QQQWWULPCZSUFF-UHFFFAOYSA-N
CSID:2944210, http://www.chemspider.com/Chemical-Structure.2944210.html (accessed 06:02, Jun 17, 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) = 6.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 536.13 (Adapted Stein & Brown method) Melting Pt (deg C): 229.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.2E-014 (Modified Grain method) Subcooled liquid VP: 1.45E-011 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): 0.0143 log Kow used: 6.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.20943 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.95E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.137E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.19 (KowWin est) Log Kaw used: -9.614 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.804 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7345 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3712 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7162 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2921 Biowin6 (MITI Non-Linear Model): 0.0041 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5178 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): 1.93E-009 Pa (1.45E-011 mm Hg) Log Koa (Koawin est ): 15.804 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.55E+003 Octanol/air (Koa) model: 1.56E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 69.7635 E-12 cm3/molecule-sec Half-Life = 0.153 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.840 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 571.4 Log Koc: 2.757 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.014E-002 L/mol-sec Kb Half-Life at pH 8: 266.184 days Kb Half-Life at pH 7: 7.288 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.063 (BCF = 1.155e+004) log Kow used: 6.19 (estimated) Volatilization from Water: Henry LC: 5.95E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.175E+008 hours (9.063E+006 days) Half-Life from Model Lake : 2.373E+009 hours (9.887E+007 days) Removal In Wastewater Treatment: Total removal: 92.81 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.04 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 0.0144 3.68 1000 Water 1.27 4.32e+003 1000 Soil 47.4 8.64e+003 1000 Sediment 51.3 3.89e+004 0 Persistence Time: 9.93e+003 hr
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