- 8 of 8 defined stereocentres
(3beta,5alpha,6beta)-5-Bromo-6-hydroxy-17-oxoandrostan-3-yl acetate
CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3C[C@H]([C@]2(C1)Br)O)CCC4=O)C)C
InChI=1S/C21H31BrO4/c1-12(23)26-13-6-9-20(3)16-7-8-19(2)15(4-5-17(19)24)14(16)10-18(25)21(20,22)11-13/h13-16,18,25H,4-11H2,1-3H3/t13-,14-,15-,16-,18+,19-,20+,21-/m0/s1
LWPBJOOGFJSAQQ-FWFZCRFUSA-N
CSID:2300589, http://www.chemspider.com/Chemical-Structure.2300589.html (accessed 06:12, Apr 20, 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) = 2.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 463.64 (Adapted Stein & Brown method) Melting Pt (deg C): 195.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.8E-011 (Modified Grain method) Subcooled liquid VP: 2.37E-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): 25.18 log Kow used: 2.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 133.89 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.75E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.486E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.84 (KowWin est) Log Kaw used: -10.145 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.985 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2859 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9250 (months ) Biowin4 (Primary Survey Model) : 3.1424 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5842 Biowin6 (MITI Non-Linear Model): 0.0270 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8964 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): 3.16E-007 Pa (2.37E-009 mm Hg) Log Koa (Koawin est ): 12.985 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.49 Octanol/air (Koa) model: 2.37 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 43.1739 E-12 cm3/molecule-sec Half-Life = 0.248 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.973 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 976.3 Log Koc: 2.990 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.014E-002 L/mol-sec Kb Half-Life at pH 8: 266.184 days Kb Half-Life at pH 7: 7.288 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.486 (BCF = 30.62) log Kow used: 2.84 (estimated) Volatilization from Water: Henry LC: 1.75E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.916E+008 hours (2.882E+007 days) Half-Life from Model Lake : 7.545E+009 hours (3.144E+008 days) Removal In Wastewater Treatment: Total removal: 4.54 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.42 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 0.00432 5.94 1000 Water 11.7 1.44e+003 1000 Soil 88.1 2.88e+003 1000 Sediment 0.203 1.3e+004 0 Persistence Time: 2.56e+003 hr
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