Try beta.chemspider
- 4 of 4 defined stereocentres
3-Hydroxy-2-(phenylethynyl)estra-1(10),2,4-trien-17-one
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=C(C=C34)C#CC5=CC=CC=C5)O
InChI=1S/C26H26O2/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/h2-6,15-16,20-21,23,27H,9-14H2,1H3/t20-,21+,23-,26-/m0/s1
LXBBPDREWPMEFO-HPJLMOCUSA-N
CSID:9814031, http://www.chemspider.com/Chemical-Structure.9814031.html (accessed 16:37, May 22, 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) = 5.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 507.63 (Adapted Stein & Brown method) Melting Pt (deg C): 216.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.02E-011 (Modified Grain method) Subcooled liquid VP: 2.2E-009 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): 0.3826 log Kow used: 5.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.027963 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.11E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.574E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.46 (KowWin est) Log Kaw used: -9.775 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.235 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7473 Biowin2 (Non-Linear Model) : 0.3620 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0745 (months ) Biowin4 (Primary Survey Model) : 3.0451 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0245 Biowin6 (MITI Non-Linear Model): 0.0107 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0630 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): 2.93E-007 Pa (2.2E-009 mm Hg) Log Koa (Koawin est ): 15.235 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 10.2 Octanol/air (Koa) model: 422 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 106.5670 E-12 cm3/molecule-sec Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.204 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): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.85E+006 Log Koc: 6.585 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 = 3.506 (BCF = 3206) log Kow used: 5.46 (estimated) Volatilization from Water: Henry LC: 4.11E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.742E+008 hours (1.142E+007 days) Half-Life from Model Lake : 2.991E+009 hours (1.246E+008 days) Removal In Wastewater Treatment: Total removal: 87.76 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.01 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 0.00621 2.32 1000 Water 4.46 1.44e+003 1000 Soil 60.2 2.88e+003 1000 Sediment 35.4 1.3e+004 0 Persistence Time: 3.91e+003 hr
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