Try beta.chemspider
- 8 of 8 defined stereocentres
(5alpha,11beta,17beta)-Androstane-11,17-diol
C[C@]12CCCC[C@@H]1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4O)C)O
InChI=1S/C19H32O2/c1-18-10-4-3-5-12(18)6-7-13-14-8-9-16(21)19(14,2)11-15(20)17(13)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13+,14+,15+,16+,17-,18+,19+/m1/s1
MGZZPWXYQSLHGQ-YISWTCPOSA-N
CSID:198250, http://www.chemspider.com/Chemical-Structure.198250.html (accessed 03:15, Apr 27, 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) = 3.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 389.73 (Adapted Stein & Brown method) Melting Pt (deg C): 144.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.79E-009 (Modified Grain method) Subcooled liquid VP: 1.6E-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): 5.381 log Kow used: 3.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 345.88 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.10E-007 atm-m3/mole Group Method: 2.87E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.001E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.98 (KowWin est) Log Kaw used: -4.603 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.583 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5579 Biowin2 (Non-Linear Model) : 0.0867 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4486 (weeks-months) Biowin4 (Primary Survey Model) : 3.3778 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5526 Biowin6 (MITI Non-Linear Model): 0.1518 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5694 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): 2.13E-005 Pa (1.6E-007 mm Hg) Log Koa (Koawin est ): 8.583 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.141 Octanol/air (Koa) model: 9.4E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.836 Mackay model : 0.918 Octanol/air (Koa) model: 0.00746 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 42.3023 E-12 cm3/molecule-sec Half-Life = 0.253 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.034 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.877 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 765.5 Log Koc: 2.884 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 = 2.367 (BCF = 233.1) log Kow used: 3.98 (estimated) Volatilization from Water: Henry LC: 6.1E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1643 hours (68.47 days) Half-Life from Model Lake : 1.807E+004 hours (752.9 days) Removal In Wastewater Treatment: Total removal: 29.18 percent Total biodegradation: 0.31 percent Total sludge adsorption: 28.84 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.181 6.07 1000 Water 15.5 900 1000 Soil 80.9 1.8e+003 1000 Sediment 3.48 8.1e+003 0 Persistence Time: 1.23e+003 hr
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