Try beta.chemspider
- 8 of 8 defined stereocentres
(4beta,5beta,16beta)-16-Bromo-4,5-epoxyandrostane-3,17-dione
O=C3CC[C@@]5([C@@H]2[C@H]([C@@H]1C[C@H](Br)C(=O)[C@@]1(C)CC2)CC[C@@]54O[C@@H]34)C
InChI=1S/C19H25BrO3/c1-17-6-4-11-10(12(17)9-13(20)15(17)22)3-8-19-16(23-19)14(21)5-7-18(11,19)2/h10-13,16H,3-9H2,1-2H3/t10-,11+,12+,13+,16+,17+,18-,19+/m1/s1
ZUUZHSJQWRGHKT-PGHYGONNSA-N
CSID:8723245, http://www.chemspider.com/Chemical-Structure.8723245.html (accessed 21:36, May 22, 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): 425.24 (Adapted Stein & Brown method) Melting Pt (deg C): 177.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.32E-007 (Modified Grain method) Subcooled liquid VP: 5.1E-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): 14.87 log Kow used: 2.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 764.88 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.67E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.454E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.84 (KowWin est) Log Kaw used: -8.564 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.404 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3656 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6955 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8185 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3154 Biowin6 (MITI Non-Linear Model): 0.0053 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6505 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): 0.00068 Pa (5.1E-006 mm Hg) Log Koa (Koawin est ): 11.404 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00441 Octanol/air (Koa) model: 0.0622 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.137 Mackay model : 0.261 Octanol/air (Koa) model: 0.833 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35.1343 E-12 cm3/molecule-sec Half-Life = 0.304 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.653 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.199 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 420.9 Log Koc: 2.624 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 6.838E-005 L/mol-sec Ka Half-Life at pH 7: 3211.972 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.490 (BCF = 30.92) log Kow used: 2.84 (estimated) Volatilization from Water: Henry LC: 6.67E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.714E+007 hours (7.142E+005 days) Half-Life from Model Lake : 1.87E+008 hours (7.791E+006 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 0.000184 7.31 1000 Water 8.08 4.32e+003 1000 Soil 91.8 8.64e+003 1000 Sediment 0.153 3.89e+004 0 Persistence Time: 5.97e+003 hr
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