- 6 of 6 defined stereocentres
(8R,9S,10R,13S,14S,17S)-17-Acetyl-6,10,13-trimethyl-1,2,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydrospiro[cyclopenta[a]phenanthrene-3,2'-[1,3]dioxolan]-17-yl acetate
CC1=C2CC3(CC[C@@]2([C@H]4CC[C@]5([C@H]([C@@H]4C1)CC[C@]5(C(=O)C)OC(=O)C)C)C)OCCO3
InChI=1S/C26H38O5/c1-16-14-19-20(23(4)10-11-25(15-22(16)23)29-12-13-30-25)6-8-24(5)21(19)7-9-26(24,17(2)27)31-18(3)28/h19-21H,6-15H2,1-5H3/t19-,20+,21+,23-,24+,26-/m1/s1
UOYMGHSCINLOBK-BAJLYXPQSA-N
CSID:92030, http://www.chemspider.com/Chemical-Structure.92030.html (accessed 04:03, Apr 20, 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) = 6.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 466.92 (Adapted Stein & Brown method) Melting Pt (deg C): 197.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.87E-009 (Modified Grain method) Subcooled liquid VP: 1.86E-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): 0.01181 log Kow used: 6.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.20237 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.55E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.377E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.12 (KowWin est) Log Kaw used: -6.982 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.102 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7069 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4995 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8000 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4027 Biowin6 (MITI Non-Linear Model): 0.0403 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7150 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): 2.48E-005 Pa (1.86E-007 mm Hg) Log Koa (Koawin est ): 13.102 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.121 Octanol/air (Koa) model: 3.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.814 Mackay model : 0.906 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 145.5650 E-12 cm3/molecule-sec Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.882 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 48.059372 E-17 cm3/molecule-sec Half-Life = 0.024 Days (at 7E11 mol/cm3) Half-Life = 34.337 Min Fraction sorbed to airborne particulates (phi): 0.86 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1927 Log Koc: 3.285 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.548E-002 L/mol-sec Kb Half-Life at pH 8: 84.020 days Kb Half-Life at pH 7: 2.300 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.009 (BCF = 1.022e+004) log Kow used: 6.12 (estimated) Volatilization from Water: Henry LC: 2.55E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.764E+005 hours (1.985E+004 days) Half-Life from Model Lake : 5.198E+006 hours (2.166E+005 days) Removal In Wastewater Treatment: Total removal: 92.60 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.83 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 0.00198 0.432 1000 Water 1.38 4.32e+003 1000 Soil 47.2 8.64e+003 1000 Sediment 51.4 3.89e+004 0 Persistence Time: 9.5e+003 hr
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