Try beta.chemspider
- 4 of 4 defined stereocentres
(8S,10R,13S,14S)-13-Methyl-10-[2-(2-propyn-1-ylsulfanyl)ethyl]-7,8,10,12,13,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17(2H,6H)-dione
O=C4\C=C2/[C@](C\1=C\C[C@@]3(C(=O)CC[C@H]3[C@@H]/1CC2)C)(CCSCC#C)CC4
InChI=1S/C23H28O2S/c1-3-13-26-14-12-23-11-8-17(24)15-16(23)4-5-18-19-6-7-21(25)22(19,2)10-9-20(18)23/h1,9,15,18-19H,4-8,10-14H2,2H3/t18-,19-,22-,23+/m0/s1
POXPTICCDZYJNK-DHNNRRLOSA-N
CSID:8960592, http://www.chemspider.com/Chemical-Structure.8960592.html (accessed 06:34, Jun 1, 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) = 3.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 474.05 (Adapted Stein & Brown method) Melting Pt (deg C): 200.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.74E-009 (Modified Grain method) Subcooled liquid VP: 1.24E-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): 5.297 log Kow used: 3.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.92535 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 : 1.18E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.593E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.46 (KowWin est) Log Kaw used: -8.317 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.777 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2179 Biowin2 (Non-Linear Model) : 0.0014 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9155 (months ) Biowin4 (Primary Survey Model) : 2.9647 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3105 Biowin6 (MITI Non-Linear Model): 0.0528 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5260 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): 1.65E-005 Pa (1.24E-007 mm Hg) Log Koa (Koawin est ): 11.777 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.181 Octanol/air (Koa) model: 0.147 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.868 Mackay model : 0.936 Octanol/air (Koa) model: 0.922 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 217.2257 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.591 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 8.534250 E-17 cm3/molecule-sec Half-Life = 0.134 Days (at 7E11 mol/cm3) Half-Life = 3.223 Hrs Fraction sorbed to airborne particulates (phi): 0.902 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.021E+004 Log Koc: 4.780 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 = 1.965 (BCF = 92.22) log Kow used: 3.46 (estimated) Volatilization from Water: Henry LC: 1.18E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.525E+006 hours (3.969E+005 days) Half-Life from Model Lake : 1.039E+008 hours (4.33E+006 days) Removal In Wastewater Treatment: Total removal: 12.15 percent Total biodegradation: 0.18 percent Total sludge adsorption: 11.98 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 0.00482 0.865 1000 Water 10.3 1.44e+003 1000 Soil 88.9 2.88e+003 1000 Sediment 0.799 1.3e+004 0 Persistence Time: 2.46e+003 hr
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