Try beta.chemspider
- 12 of 12 defined stereocentres
(3beta,5alpha,25S)-12-Oxospirostan-3-yl acetate
C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C(=O)C[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)OC(=O)C)C)C)C)OC1
InChI=1S/C29H44O5/c1-16-8-11-29(32-15-16)17(2)26-24(34-29)13-23-21-7-6-19-12-20(33-18(3)30)9-10-27(19,4)22(21)14-25(31)28(23,26)5/h16-17,19-24,26H,6-15H2,1-5H3/t16-,17-,19-,20-,21+,22-,23-,24-,26-,27-,28+,29+/m0/s1
CVKZWRTYHCDWTE-XXJMSXTOSA-N
CSID:2005845, http://www.chemspider.com/Chemical-Structure.2005845.html (accessed 05:12, Jun 13, 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) = 6.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 507.97 (Adapted Stein & Brown method) Melting Pt (deg C): 216.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.58E-010 (Modified Grain method) Subcooled liquid VP: 1.72E-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): 0.001771 log Kow used: 6.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.11197 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.82E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.549E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.77 (KowWin est) Log Kaw used: -8.806 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.576 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5430 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6187 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8927 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2845 Biowin6 (MITI Non-Linear Model): 0.0038 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1441 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): 2.29E-006 Pa (1.72E-008 mm Hg) Log Koa (Koawin est ): 15.576 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.31 Octanol/air (Koa) model: 925 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.979 Mackay model : 0.991 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 78.7546 E-12 cm3/molecule-sec Half-Life = 0.136 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.630 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.228E+004 Log Koc: 4.089 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 = 4.513 (BCF = 3.256e+004) log Kow used: 6.77 (estimated) Volatilization from Water: Henry LC: 3.82E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.332E+007 hours (1.388E+006 days) Half-Life from Model Lake : 3.635E+008 hours (1.515E+007 days) Removal In Wastewater Treatment: Total removal: 93.71 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.93 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 0.00218 3.26 1000 Water 0.739 4.32e+003 1000 Soil 52.2 8.64e+003 1000 Sediment 47.1 3.89e+004 0 Persistence Time: 1.37e+004 hr
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