Try beta.chemspider
- 6 of 6 defined stereocentres
(8R,9S,10R,13S,14S,17R)-13-Ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name)
CC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=O)CC[C@H]34
InChI=1S/C21H28O2/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/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1
WWYNJERNGUHSAO-XUDSTZEESA-N
CSID:12560, http://www.chemspider.com/Chemical-Structure.12560.html (accessed 17:19, May 23, 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) = 3.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 411.88 (Adapted Stein & Brown method) Melting Pt (deg C): 168.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1E-009 (Modified Grain method) MP (exp database): 206 deg C Subcooled liquid VP: 8.28E-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): 35.84 log Kow used: 3.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.991 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.70E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.147E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.48 (KowWin est) Log Kaw used: -7.502 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.982 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2378 Biowin2 (Non-Linear Model) : 0.0048 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0620 (months ) Biowin4 (Primary Survey Model) : 3.0678 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2992 Biowin6 (MITI Non-Linear Model): 0.0469 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1537 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): 1.1E-005 Pa (8.28E-008 mm Hg) Log Koa (Koawin est ): 10.982 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.272 Octanol/air (Koa) model: 0.0236 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.908 Mackay model : 0.956 Octanol/air (Koa) model: 0.653 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 113.5600 E-12 cm3/molecule-sec Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.130 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.396749 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.718 Hrs Fraction sorbed to airborne particulates (phi): 0.932 (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 = 1.979 (BCF = 95.38) log Kow used: 3.48 (estimated) Volatilization from Water: Henry LC: 7.7E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.344E+006 hours (5.6E+004 days) Half-Life from Model Lake : 1.466E+007 hours (6.109E+005 days) Removal In Wastewater Treatment: Total removal: 12.58 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.40 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 0.0293 1.41 1000 Water 13 1.44e+003 1000 Soil 85.9 2.88e+003 1000 Sediment 1.06 1.3e+004 0 Persistence Time: 1.83e+003 hr
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