- 5 of 6 defined stereocentres
(8S,9S,10R,14S,17S)-17-Acetyl-13-allyl-10-methyl-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-3-one
CC(=O)[C@H]1CC[C@@H]2C1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)CC=C
InChI=1S/C23H32O2/c1-4-11-23-13-10-20-18(21(23)8-7-19(23)15(2)24)6-5-16-14-17(25)9-12-22(16,20)3/h4,14,18-21H,1,5-13H2,2-3H3/t18-,19-,20+,21+,22+,23?/m1/s1
TZDPJVSOAZDLGP-VUNDONQBSA-N
CSID:2340133, http://www.chemspider.com/Chemical-Structure.2340133.html (accessed 08:21, 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) = 4.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 418.53 (Adapted Stein & Brown method) Melting Pt (deg C): 164.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.7E-007 (Modified Grain method) Subcooled liquid VP: 7.32E-006 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): 0.9902 log Kow used: 4.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.70418 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 : 8.52E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.222E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.51 (KowWin est) Log Kaw used: -5.458 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.968 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2312 Biowin2 (Non-Linear Model) : 0.0021 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9775 (months ) Biowin4 (Primary Survey Model) : 3.0051 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3524 Biowin6 (MITI Non-Linear Model): 0.0530 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8457 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): 0.000976 Pa (7.32E-006 mm Hg) Log Koa (Koawin est ): 9.968 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00307 Octanol/air (Koa) model: 0.00228 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0999 Mackay model : 0.197 Octanol/air (Koa) model: 0.154 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 131.3693 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.977 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.337500 E-17 cm3/molecule-sec Half-Life = 0.490 Days (at 7E11 mol/cm3) Half-Life = 11.766 Hrs Fraction sorbed to airborne particulates (phi): 0.149 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.926E+004 Log Koc: 4.466 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 = 2.774 (BCF = 594.9) log Kow used: 4.51 (estimated) Volatilization from Water: Henry LC: 8.52E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.268E+004 hours (528.4 days) Half-Life from Model Lake : 1.385E+005 hours (5771 days) Removal In Wastewater Treatment: Total removal: 56.56 percent Total biodegradation: 0.53 percent Total sludge adsorption: 56.03 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 0.0387 1.68 1000 Water 11.4 1.44e+003 1000 Soil 77 2.88e+003 1000 Sediment 11.5 1.3e+004 0 Persistence Time: 1.9e+003 hr
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