Try beta.chemspider
- 5 of 5 defined stereocentres
(17alpha)-21-Phenyl-19-norpregna-1,3,5(10)-trien-20-yne-3,17-diol
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#CC4=CC=CC=C4)O)CCC5=C3C=CC(=C5)O
InChI=1S/C26H28O2/c1-25-14-12-22-21-10-8-20(27)17-19(21)7-9-23(22)24(25)13-16-26(25,28)15-11-18-5-3-2-4-6-18/h2-6,8,10,17,22-24,27-28H,7,9,12-14,16H2,1H3/t22-,23-,24+,25+,26+/m1/s1
AJLVFMYGVRSQRI-JMTTVTNBSA-N
CSID:8152156, http://www.chemspider.com/Chemical-Structure.8152156.html (accessed 15:17, May 21, 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) = 5.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 499.70 (Adapted Stein & Brown method) Melting Pt (deg C): 212.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.94E-012 (Modified Grain method) Subcooled liquid VP: 1.91E-010 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): 0.5294 log Kow used: 5.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.10037 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.91E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.796E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.88 (KowWin est) Log Kaw used: -10.796 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.676 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5556 Biowin2 (Non-Linear Model) : 0.1341 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8804 (months ) Biowin4 (Primary Survey Model) : 2.9109 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0724 Biowin6 (MITI Non-Linear Model): 0.0074 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1008 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): 2.55E-008 Pa (1.91E-010 mm Hg) Log Koa (Koawin est ): 16.676 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 118 Octanol/air (Koa) model: 1.16E+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 = 146.0643 E-12 cm3/molecule-sec Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.879 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.036000 E-17 cm3/molecule-sec Half-Life = 31.833 Days (at 7E11 mol/cm3) 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 : 1.917E+006 Log Koc: 6.283 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 = 3.828 (BCF = 6722) log Kow used: 5.88 (estimated) Volatilization from Water: Henry LC: 3.91E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.89E+009 hours (1.204E+008 days) Half-Life from Model Lake : 3.153E+010 hours (1.314E+009 days) Removal In Wastewater Treatment: Total removal: 91.57 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.80 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 0.00519 1.75 1000 Water 2.88 1.44e+003 1000 Soil 49.4 2.88e+003 1000 Sediment 47.7 1.3e+004 0 Persistence Time: 4.6e+003 hr
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