Try beta.chemspider
- 5 of 5 defined stereocentres
(17beta)-2-(Phenylethynyl)estra-1(10),2,4-triene-3,17-diol
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=C(C=C34)C#CC5=CC=CC=C5)O
InChI=1S/C26H28O2/c1-26-14-13-20-21(23(26)11-12-25(26)28)10-9-18-16-24(27)19(15-22(18)20)8-7-17-5-3-2-4-6-17/h2-6,15-16,20-21,23,25,27-28H,9-14H2,1H3/t20-,21+,23-,25-,26-/m0/s1
AWDSMAIEQICBQP-RBRLURDTSA-N
CSID:9036939, http://www.chemspider.com/Chemical-Structure.9036939.html (accessed 02:00, May 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) = 5.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 511.23 (Adapted Stein & Brown method) Melting Pt (deg C): 217.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.41E-013 (Modified Grain method) Subcooled liquid VP: 8.46E-011 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): 0.4403 log Kow used: 5.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.070201 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.94E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.249E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.97 (KowWin est) Log Kaw used: -10.793 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.763 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8982 Biowin2 (Non-Linear Model) : 0.7262 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2525 (weeks-months) Biowin4 (Primary Survey Model) : 3.1938 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0254 Biowin6 (MITI Non-Linear Model): 0.0105 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4989 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): 1.13E-008 Pa (8.46E-011 mm Hg) Log Koa (Koawin est ): 16.763 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 266 Octanol/air (Koa) model: 1.42E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 103.2254 E-12 cm3/molecule-sec Half-Life = 0.104 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.243 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.432000 E-17 cm3/molecule-sec Half-Life = 2.653 Days (at 7E11 mol/cm3) Half-Life = 63.667 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.06E+006 Log Koc: 6.314 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 = 3.900 (BCF = 7939) log Kow used: 5.97 (estimated) Volatilization from Water: Henry LC: 3.94E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.868E+009 hours (1.195E+008 days) Half-Life from Model Lake : 3.129E+010 hours (1.304E+009 days) Removal In Wastewater Treatment: Total removal: 92.02 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.25 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 0.0151 2.39 1000 Water 3.65 900 1000 Soil 44.8 1.8e+003 1000 Sediment 51.5 8.1e+003 0 Persistence Time: 2.97e+003 hr
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