Try beta.chemspider
- 7 of 7 defined stereocentres
(5alpha,17beta)-17-Hydroxy-17-methylandrostan-3-one
C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C)O)C
InChI=1S/C20H32O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h13,15-17,22H,4-12H2,1-3H3/t13-,15+,16-,17-,18-,19-,20-/m0/s1
WYZDXEKUWRCKOB-YDSAWKJFSA-N
CSID:10187, http://www.chemspider.com/Chemical-Structure.10187.html (accessed 18:09, 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) = 3.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 386.19 (Adapted Stein & Brown method) Melting Pt (deg C): 146.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.19E-009 (Modified Grain method) MP (exp database): 192.5 deg C Subcooled liquid VP: 4.69E-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): 36.93 log Kow used: 3.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 148 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.46E-009 atm-m3/mole Group Method: 9.09E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.885E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.52 (KowWin est) Log Kaw used: -6.461 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.981 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0576 Biowin2 (Non-Linear Model) : 0.0010 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8675 (months ) Biowin4 (Primary Survey Model) : 2.9259 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3555 Biowin6 (MITI Non-Linear Model): 0.0715 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7195 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): 6.25E-005 Pa (4.69E-007 mm Hg) Log Koa (Koawin est ): 9.981 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.048 Octanol/air (Koa) model: 0.00235 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.634 Mackay model : 0.793 Octanol/air (Koa) model: 0.158 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 37.5227 E-12 cm3/molecule-sec Half-Life = 0.285 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.421 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.714 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2097 Log Koc: 3.322 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 = 2.010 (BCF = 102.3) log Kow used: 3.52 (estimated) Volatilization from Water: Henry LC: 9.09E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.124E+007 hours (4.683E+005 days) Half-Life from Model Lake : 1.226E+008 hours (5.109E+006 days) Removal In Wastewater Treatment: Total removal: 13.49 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.31 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 0.00339 6.84 1000 Water 9.26 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.838 1.3e+004 0 Persistence Time: 2.79e+003 hr
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