Try beta.chemspider
- 5 of 5 defined stereocentres
(15alpha)-15-Allyl-3-(benzyloxy)estra-1,3,5(10)-trien-17-one
O=C5[C@]4(CC[C@@H]3c2ccc(OCc1ccccc1)cc2CC[C@H]3[C@@H]4[C@H](C5)C\C=C)C
InChI=1S/C28H32O2/c1-3-7-21-17-26(29)28(2)15-14-24-23-13-11-22(30-18-19-8-5-4-6-9-19)16-20(23)10-12-25(24)27(21)28/h3-6,8-9,11,13,16,21,24-25,27H,1,7,10,12,14-15,17-18H2,2H3/t21-,24+,25+,27-,28+/m0/s1
BEJZKOQXSCUVCG-MTXFUISXSA-N
CSID:9135590, http://www.chemspider.com/Chemical-Structure.9135590.html (accessed 12:19, Apr 26, 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) = 6.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 495.42 (Adapted Stein & Brown method) Melting Pt (deg C): 210.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.84E-010 (Modified Grain method) Subcooled liquid VP: 3.58E-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): 0.003431 log Kow used: 6.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.7359e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.04E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.899E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.96 (KowWin est) Log Kaw used: -5.906 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.866 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7491 Biowin2 (Non-Linear Model) : 0.5857 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8936 (months ) Biowin4 (Primary Survey Model) : 3.0391 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0303 Biowin6 (MITI Non-Linear Model): 0.0119 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1036 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): 4.77E-006 Pa (3.58E-008 mm Hg) Log Koa (Koawin est ): 12.866 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.628 Octanol/air (Koa) model: 1.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.958 Mackay model : 0.98 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 133.0265 E-12 cm3/molecule-sec Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.965 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.121E+006 Log Koc: 6.494 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 = 4.662 (BCF = 4.593e+004) log Kow used: 6.96 (estimated) Volatilization from Water: Henry LC: 3.04E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.855E+004 hours (1606 days) Half-Life from Model Lake : 4.207E+005 hours (1.753E+004 days) Removal In Wastewater Treatment: Total removal: 93.83 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.05 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 0.0166 1.78 1000 Water 1.57 1.44e+003 1000 Soil 31.7 2.88e+003 1000 Sediment 66.7 1.3e+004 0 Persistence Time: 4.65e+003 hr
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