- 9 of 9 defined stereocentres
(2S,4aR,4bR,6aS,6bR,10aR,11aS,11bR,13aR)-6b-Acetyl-13a-hydroxy-4a,6a-dimethyl-13-oxoicosahydro-1H-indeno[2,1-a]phenanthren-2-yl acetate
CC(=O)[C@]12CCCC[C@@H]1C[C@@H]3[C@@]2(CC[C@@H]4[C@@H]3CC(=O)[C@@]5([C@@]4(CC[C@@H](C5)OC(=O)C)C)O)C
InChI=1S/C27H40O5/c1-16(28)26-10-6-5-7-18(26)13-22-20-14-23(30)27(31)15-19(32-17(2)29)8-11-25(27,4)21(20)9-12-24(22,26)3/h18-22,31H,5-15H2,1-4H3/t18-,19+,20+,21-,22+,24+,25-,26-,27+/m1/s1
DMAXEADUOQCSHM-TVEHCJGASA-N
CSID:10044684, http://www.chemspider.com/Chemical-Structure.10044684.html (accessed 04:43, May 30, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 509.81 (Adapted Stein & Brown method) Melting Pt (deg C): 217.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.35E-013 (Modified Grain method) Subcooled liquid VP: 9.36E-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): 1.622 log Kow used: 4.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.755 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.96E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.012E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.11 (KowWin est) Log Kaw used: -8.613 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.723 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0120 Biowin2 (Non-Linear Model) : 0.0009 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4634 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7770 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5199 Biowin6 (MITI Non-Linear Model): 0.0712 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5540 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): 1.25E-008 Pa (9.36E-011 mm Hg) Log Koa (Koawin est ): 12.723 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 240 Octanol/air (Koa) model: 1.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.99 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 50.6258 E-12 cm3/molecule-sec Half-Life = 0.211 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.535 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 : 1871 Log Koc: 3.272 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 = 2.462 (BCF = 289.9) log Kow used: 4.11 (estimated) Volatilization from Water: Henry LC: 5.96E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.071E+007 hours (8.631E+005 days) Half-Life from Model Lake : 2.26E+008 hours (9.415E+006 days) Removal In Wastewater Treatment: Total removal: 35.33 percent Total biodegradation: 0.36 percent Total sludge adsorption: 34.97 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 0.0358 5.07 1000 Water 5.69 4.32e+003 1000 Soil 91 8.64e+003 1000 Sediment 3.26 3.89e+004 0 Persistence Time: 5.19e+003 hr
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