Try beta.chemspider
- 7 of 8 defined stereocentres
(2alpha,17beta)-17-Hydroxy-2-methylandrostan-3-one
C[C@@H]1C[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CCC2CC1=O)CC[C@@H]4O)C)C
InChI=1S/C20H32O2/c1-12-11-20(3)13(10-17(12)21)4-5-14-15-6-7-18(22)19(15,2)9-8-16(14)20/h12-16,18,22H,4-11H2,1-3H3/t12-,13?,14+,15+,16+,18+,19+,20+/m1/s1
IKXILDNPCZPPRV-QBEWWDSLSA-N
CSID:16740576, http://www.chemspider.com/Chemical-Structure.16740576.html (accessed 17:24, May 16, 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) = 3.48 Log Kow (Exper. database match) = 3.99 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 394.37 (Adapted Stein & Brown method) Melting Pt (deg C): 144.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.41E-008 (Modified Grain method) MP (exp database): 151 deg C Subcooled liquid VP: 2.71E-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): 14.64 log Kow used: 3.99 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 105.05 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: 2.18E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.859E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.99 (exp database) Log Kaw used: -6.461 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.451 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4003 Biowin2 (Non-Linear Model) : 0.0164 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2396 (months ) Biowin4 (Primary Survey Model) : 3.2088 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4541 Biowin6 (MITI Non-Linear Model): 0.0791 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0536 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): 3.61E-005 Pa (2.71E-007 mm Hg) Log Koa (Koawin est ): 10.451 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.083 Octanol/air (Koa) model: 0.00693 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.75 Mackay model : 0.869 Octanol/air (Koa) model: 0.357 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 43.1492 E-12 cm3/molecule-sec Half-Life = 0.248 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.975 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.81 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2317 Log Koc: 3.365 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 = 2.372 (BCF = 235.7) log Kow used: 3.99 (expkow database) Volatilization from Water: Henry LC: 2.18E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.686E+006 hours (1.953E+005 days) Half-Life from Model Lake : 5.112E+007 hours (2.13E+006 days) Removal In Wastewater Treatment: Total removal: 29.61 percent Total biodegradation: 0.32 percent Total sludge adsorption: 29.29 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 0.00506 5.95 1000 Water 8.66 1.44e+003 1000 Soil 88.8 2.88e+003 1000 Sediment 2.53 1.3e+004 0 Persistence Time: 2.86e+003 hr
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