Try beta.chemspider
- 8 of 8 defined stereocentres
(5alpha,7alpha,17beta)-17-Hydroxy-7-iodo-17-methylestran-3-one
O=C2C[C@@H]1C[C@@H](I)[C@@H]3[C@@H]([C@H]1CC2)CC[C@]4([C@H]3CC[C@@]4(O)C)C
InChI=1S/C19H29IO2/c1-18-7-5-14-13-4-3-12(21)9-11(13)10-16(20)17(14)15(18)6-8-19(18,2)22/h11,13-17,22H,3-10H2,1-2H3/t11-,13+,14-,15+,16-,17-,18+,19+/m1/s1
SJLYXFYXQSQQCW-RNNFQWQESA-N
CSID:8749310, http://www.chemspider.com/Chemical-Structure.8749310.html (accessed 18:06, Apr 25, 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) = 3.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 431.92 (Adapted Stein & Brown method) Melting Pt (deg C): 171.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.46E-010 (Modified Grain method) Subcooled liquid VP: 2.11E-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): 4.912 log Kow used: 3.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 25.19 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.76E-010 atm-m3/mole Group Method: 1.23E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.205E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.75 (KowWin est) Log Kaw used: -7.711 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.461 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1883 Biowin2 (Non-Linear Model) : 0.0011 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8324 (months ) Biowin4 (Primary Survey Model) : 2.9180 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0402 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1068 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): 2.81E-006 Pa (2.11E-008 mm Hg) Log Koa (Koawin est ): 11.461 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.07 Octanol/air (Koa) model: 0.071 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.975 Mackay model : 0.988 Octanol/air (Koa) model: 0.85 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.2493 E-12 cm3/molecule-sec Half-Life = 0.280 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.356 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2242 Log Koc: 3.351 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 = 2.188 (BCF = 154.2) log Kow used: 3.75 (estimated) Volatilization from Water: Henry LC: 1.23E-012 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 9.713E+008 hours (4.047E+007 days) Half-Life from Model Lake : 1.06E+010 hours (4.415E+008 days) Removal In Wastewater Treatment: Total removal: 20.08 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.84 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 0.000295 6.71 1000 Water 8.82 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 1.42 1.3e+004 0 Persistence Time: 2.87e+003 hr
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