Try beta.chemspider
- 6 of 9 defined stereocentres
(3beta,5alpha,7beta,8xi,9xi,14xi,16alpha)-16-Bromo-3,7-dihydroxyandrostan-17-one
O=C2[C@]1(CCC3C(C1C[C@H]2Br)[C@@H](O)C[C@H]4C[C@@H](O)CC[C@]34C)C
InChI=1S/C19H29BrO3/c1-18-5-3-11(21)7-10(18)8-15(22)16-12(18)4-6-19(2)13(16)9-14(20)17(19)23/h10-16,21-22H,3-9H2,1-2H3/t10-,11+,12?,13?,14-,15+,16?,18+,19+/m1/s1
DRUIOKTWRZMMQP-ROLSQNTNSA-N
CSID:8062076, http://www.chemspider.com/Chemical-Structure.8062076.html (accessed 05:16, Jun 1, 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) = 2.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 456.72 (Adapted Stein & Brown method) Melting Pt (deg C): 192.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.42E-011 (Modified Grain method) Subcooled liquid VP: 1.38E-009 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): 49.47 log Kow used: 2.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1904.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.69E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.480E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.20 (KowWin est) Log Kaw used: -8.959 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.159 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4744 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2498 (months ) Biowin4 (Primary Survey Model) : 3.2570 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4638 Biowin6 (MITI Non-Linear Model): 0.0088 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3227 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): 1.84E-007 Pa (1.38E-009 mm Hg) Log Koa (Koawin est ): 11.159 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 16.3 Octanol/air (Koa) model: 0.0354 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.739 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 53.8245 E-12 cm3/molecule-sec Half-Life = 0.199 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.385 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 115.9 Log Koc: 2.064 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 = 0.997 (BCF = 9.933) log Kow used: 2.20 (estimated) Volatilization from Water: Henry LC: 2.69E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.273E+007 hours (1.78E+006 days) Half-Life from Model Lake : 4.661E+008 hours (1.942E+007 days) Removal In Wastewater Treatment: Total removal: 2.48 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.38 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 0.0695 4.77 1000 Water 21.6 1.44e+003 1000 Soil 78.2 2.88e+003 1000 Sediment 0.112 1.3e+004 0 Persistence Time: 1.62e+003 hr
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