- 4 of 4 defined stereocentres
(8S,13S,14S,17R)-17-Allyl-17-hydroxy-13-methyl-1,2,6,7,8,13,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name)
C[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(CC=C)O
InChI=1S/C21H26O2/c1-3-10-21(23)12-9-19-18-6-4-14-13-15(22)5-7-16(14)17(18)8-11-20(19,21)2/h3,8,11,13,18-19,23H,1,4-7,9-10,12H2,2H3/t18-,19+,20+,21+/m1/s1
VWAUPFMBXBWEQY-ANULTFPQSA-N
CSID:8216634, http://www.chemspider.com/Chemical-Structure.8216634.html (accessed 10:46, Oct 3, 2023)
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) = 3.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 414.72 (Adapted Stein & Brown method) Melting Pt (deg C): 167.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.33E-009 (Modified Grain method) Subcooled liquid VP: 6.83E-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): 14.77 log Kow used: 3.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.5838 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.31E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.444E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.94 (KowWin est) Log Kaw used: -6.869 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.809 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2387 Biowin2 (Non-Linear Model) : 0.0050 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0664 (months ) Biowin4 (Primary Survey Model) : 3.0707 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2718 Biowin6 (MITI Non-Linear Model): 0.0463 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3602 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): 9.11E-006 Pa (6.83E-008 mm Hg) Log Koa (Koawin est ): 10.809 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.329 Octanol/air (Koa) model: 0.0158 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.922 Mackay model : 0.963 Octanol/air (Koa) model: 0.558 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 333.6448 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.082 Min Ozone Reaction: OVERALL Ozone Rate Constant = 36.560001 E-17 cm3/molecule-sec Half-Life = 0.031 Days (at 7E11 mol/cm3) Half-Life = 45.138 Min Fraction sorbed to airborne particulates (phi): 0.943 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4970 Log Koc: 3.696 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 = 2.337 (BCF = 217.4) log Kow used: 3.94 (estimated) Volatilization from Water: Henry LC: 3.31E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.117E+005 hours (1.299E+004 days) Half-Life from Model Lake : 3.4E+006 hours (1.417E+005 days) Removal In Wastewater Treatment: Total removal: 27.40 percent Total biodegradation: 0.30 percent Total sludge adsorption: 27.10 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 0.0103 0.38 1000 Water 13.3 1.44e+003 1000 Soil 83.3 2.88e+003 1000 Sediment 3.44 1.3e+004 0 Persistence Time: 1.7e+003 hr
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