Try beta.chemspider
- 6 of 6 defined stereocentres
Methyl (17beta)-3-bromoandrosta-3,5-diene-17-carboxylate
Br\C4=C\C3=C\C[C@@H]1[C@H](CC[C@@]2([C@@H](C(=O)OC)CC[C@@H]12)C)[C@@]3(C)CC4
InChI=1S/C21H29BrO2/c1-20-10-8-14(22)12-13(20)4-5-15-16-6-7-18(19(23)24-3)21(16,2)11-9-17(15)20/h4,12,15-18H,5-11H2,1-3H3/t15-,16-,17-,18+,20-,21-/m0/s1
FQMFMBKUJMQDRW-YFWFAHHUSA-N
CSID:8493868, http://www.chemspider.com/Chemical-Structure.8493868.html (accessed 22:29, May 26, 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) = 6.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 405.11 (Adapted Stein & Brown method) Melting Pt (deg C): 153.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.06E-007 (Modified Grain method) Subcooled liquid VP: 6.24E-006 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): 0.01661 log Kow used: 6.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.36332 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.61E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.535E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.21 (KowWin est) Log Kaw used: -2.182 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.392 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3204 Biowin2 (Non-Linear Model) : 0.0017 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0748 (months ) Biowin4 (Primary Survey Model) : 3.2377 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3191 Biowin6 (MITI Non-Linear Model): 0.0075 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3695 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): 0.000832 Pa (6.24E-006 mm Hg) Log Koa (Koawin est ): 8.392 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00361 Octanol/air (Koa) model: 6.05E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.115 Mackay model : 0.224 Octanol/air (Koa) model: 0.00482 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 86.6106 E-12 cm3/molecule-sec Half-Life = 0.123 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.482 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 4.791150 E-17 cm3/molecule-sec Half-Life = 0.239 Days (at 7E11 mol/cm3) Half-Life = 5.741 Hrs Fraction sorbed to airborne particulates (phi): 0.17 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.371E+005 Log Koc: 5.375 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.368E-002 L/mol-sec Kb Half-Life at pH 8: 149.445 days Kb Half-Life at pH 7: 4.092 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.085 (BCF = 1.216e+004) log Kow used: 6.21 (estimated) Volatilization from Water: Henry LC: 0.000161 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.236 hours Half-Life from Model Lake : 267.1 hours (11.13 days) Removal In Wastewater Treatment: Total removal: 92.89 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.02 percent Total to Air: 0.10 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0273 1.95 1000 Water 2.34 1.44e+003 1000 Soil 37.7 2.88e+003 1000 Sediment 60 1.3e+004 0 Persistence Time: 3.72e+003 hr
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