Try beta.chemspider
- 6 of 6 defined stereocentres
(8R,9S,10R,13S,14S,17R)-13-Ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,13,14,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name)
CC[C@]12CC[C@H]3[C@H]([C@@H]1C=C[C@]2(C#C)O)CCC4=CC(=O)CC[C@H]34
InChI=1S/C21H26O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,10,12-13,16-19,23H,3,5-9,11H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1
SIGSPDASOTUPFS-XUDSTZEESA-N
CSID:2298532, http://www.chemspider.com/Chemical-Structure.2298532.html (accessed 13:05, Apr 25, 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) = 3.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 413.40 (Adapted Stein & Brown method) Melting Pt (deg C): 169.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.13E-009 (Modified Grain method) MP (exp database): 197.9 deg C Subcooled liquid VP: 7.47E-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): 56.21 log Kow used: 3.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.6465 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.77E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.212E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.26 (KowWin est) Log Kaw used: -7.558 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.818 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) : 0.2781 Biowin6 (MITI Non-Linear Model): 0.0333 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0607 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): 9.96E-006 Pa (7.47E-008 mm Hg) Log Koa (Koawin est ): 10.818 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.301 Octanol/air (Koa) model: 0.0161 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.916 Mackay model : 0.96 Octanol/air (Koa) model: 0.564 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 165.8297 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.774 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): 0.938 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5353 Log Koc: 3.729 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 = 1.814 (BCF = 65.15) log Kow used: 3.26 (estimated) Volatilization from Water: Henry LC: 6.77E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.524E+006 hours (6.349E+004 days) Half-Life from Model Lake : 1.662E+007 hours (6.926E+005 days) Removal In Wastewater Treatment: Total removal: 8.62 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.47 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 0.0229 1.05 1000 Water 13.7 1.44e+003 1000 Soil 85.7 2.88e+003 1000 Sediment 0.644 1.3e+004 0 Persistence Time: 1.78e+003 hr
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