- 8 of 8 defined stereocentres
(1S,5S,8R,9S,10S,13S,14S,17S)-17-Hydroxy-1,10,13-trimethyl-17-propylhexadecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name)
CCC[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3([C@H](CC(=O)C4)C)C)C)O
InChI=1S/C23H38O2/c1-5-10-23(25)12-9-19-18-7-6-16-14-17(24)13-15(2)22(16,4)20(18)8-11-21(19,23)3/h15-16,18-20,25H,5-14H2,1-4H3/t15-,16-,18-,19-,20-,21-,22-,23-/m0/s1
IMFNBOMNWHWKQD-MXENSADDSA-N
CSID:64367, http://www.chemspider.com/Chemical-Structure.64367.html (accessed 15:29, Mar 29, 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) = 4.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 417.64 (Adapted Stein & Brown method) Melting Pt (deg C): 166.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.93E-009 (Modified Grain method) Subcooled liquid VP: 5.6E-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): 1.324 log Kow used: 4.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.3001 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.98E-008 atm-m3/mole Group Method: 3.08E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.647E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.92 (KowWin est) Log Kaw used: -6.092 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.012 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0376 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7745 (months ) Biowin4 (Primary Survey Model) : 2.8652 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3222 Biowin6 (MITI Non-Linear Model): 0.0367 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5877 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): 7.47E-006 Pa (5.6E-008 mm Hg) Log Koa (Koawin est ): 11.012 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.402 Octanol/air (Koa) model: 0.0252 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.936 Mackay model : 0.97 Octanol/air (Koa) model: 0.669 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 47.6806 E-12 cm3/molecule-sec Half-Life = 0.224 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.692 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.953 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.286E+004 Log Koc: 4.109 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.088 (BCF = 1224) log Kow used: 4.92 (estimated) Volatilization from Water: Henry LC: 3.08E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.539E+006 hours (1.474E+005 days) Half-Life from Model Lake : 3.86E+007 hours (1.609E+006 days) Removal In Wastewater Treatment: Total removal: 75.01 percent Total biodegradation: 0.66 percent Total sludge adsorption: 74.35 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 0.0187 5.38 1000 Water 6.96 1.44e+003 1000 Soil 75.2 2.88e+003 1000 Sediment 17.8 1.3e+004 0 Persistence Time: 3.1e+003 hr
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