Try beta.chemspider
- 5 of 6 defined stereocentres
(17beta)-17-(Tetrahydro-2H-pyran-2-yloxy)estra-1,3,5(10)-trien-3-ol
Oc4cc5CC[C@@H]3[C@H](CC[C@]2(C)[C@@H](OC1CCCCO1)CC[C@H]23)c5cc4
InChI=1S/C23H32O3/c1-23-12-11-18-17-8-6-16(24)14-15(17)5-7-19(18)20(23)9-10-21(23)26-22-4-2-3-13-25-22/h6,8,14,18-22,24H,2-5,7,9-13H2,1H3/t18-,19-,20+,21+,22?,23+/m1/s1
DRRJWMXJIVWKKW-CUFSGNDSSA-N
CSID:19955297, http://www.chemspider.com/Chemical-Structure.19955297.html (accessed 10:27, Apr 24, 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) = 5.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 445.75 (Adapted Stein & Brown method) Melting Pt (deg C): 186.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.19E-009 (Modified Grain method) Subcooled liquid VP: 1.06E-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): 0.3108 log Kow used: 5.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.61048 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.87E-011 atm-m3/mole Group Method: 4.66E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.305E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.67 (KowWin est) Log Kaw used: -8.441 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.111 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0757 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0886 (months ) Biowin4 (Primary Survey Model) : 3.0631 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0268 Biowin6 (MITI Non-Linear Model): 0.0069 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4233 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): 1.41E-005 Pa (1.06E-007 mm Hg) Log Koa (Koawin est ): 14.111 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.212 Octanol/air (Koa) model: 31.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.885 Mackay model : 0.944 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 150.0613 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.855 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.915 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.613E+004 Log Koc: 4.820 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 = 3.664 (BCF = 4615) log Kow used: 5.67 (estimated) Volatilization from Water: Henry LC: 8.87E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.246E+007 hours (5.193E+005 days) Half-Life from Model Lake : 1.36E+008 hours (5.665E+006 days) Removal In Wastewater Treatment: Total removal: 90.08 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.33 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 0.00265 1.71 1000 Water 3.5 1.44e+003 1000 Soil 55.5 2.88e+003 1000 Sediment 41 1.3e+004 0 Persistence Time: 4.41e+003 hr
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