Try beta.chemspider
- 5 of 5 defined stereocentres
(8R,9S,13S,14S,17R)-13-Ethyl-17-ethynyl-3-methoxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-ol
CC[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@]2(C#C)O)OC
InChI=1S/C22H28O2/c1-4-21-12-10-18-17-9-7-16(24-3)14-15(17)6-8-19(18)20(21)11-13-22(21,23)5-2/h2,7,9,14,18-20,23H,4,6,8,10-13H2,1,3H3/t18-,19-,20+,21+,22+/m1/s1
NXKYEZGQCNWQRT-AANPDWTMSA-N
CSID:18503789, http://www.chemspider.com/Chemical-Structure.18503789.html (accessed 07:44, May 10, 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) = 5.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 411.63 (Adapted Stein & Brown method) Melting Pt (deg C): 167.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.83E-009 (Modified Grain method) Subcooled liquid VP: 8.42E-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): 1.1 log Kow used: 5.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.069629 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.99E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.098E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.17 (KowWin est) Log Kaw used: -6.611 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.781 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4665 Biowin2 (Non-Linear Model) : 0.1621 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8501 (months ) Biowin4 (Primary Survey Model) : 3.0128 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2103 Biowin6 (MITI Non-Linear Model): 0.0557 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7981 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): 1.12E-005 Pa (8.42E-008 mm Hg) Log Koa (Koawin est ): 11.781 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.267 Octanol/air (Koa) model: 0.148 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.906 Mackay model : 0.955 Octanol/air (Koa) model: 0.922 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 91.5288 E-12 cm3/molecule-sec Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.402 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.931 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.161E+004 Log Koc: 4.619 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 = 3.279 (BCF = 1903) log Kow used: 5.17 (estimated) Volatilization from Water: Henry LC: 5.99E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.761E+005 hours (7336 days) Half-Life from Model Lake : 1.921E+006 hours (8.004E+004 days) Removal In Wastewater Treatment: Total removal: 82.41 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.70 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 0.0401 2.8 1000 Water 7.15 1.44e+003 1000 Soil 61.3 2.88e+003 1000 Sediment 31.5 1.3e+004 0 Persistence Time: 2.63e+003 hr
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