Try beta.chemspider
- 4 of 4 defined stereocentres
(11beta)-11-(4-Bromobutyl)estra-4,9-diene-3,17-dione
O=C4\C=C3/C(=C2/[C@H](C[C@@]1(C(=O)CC[C@H]1[C@@H]2CC3)C)CCCCBr)CC4
InChI=1S/C22H29BrO2/c1-22-13-15(4-2-3-11-23)21-17-8-6-16(24)12-14(17)5-7-18(21)19(22)9-10-20(22)25/h12,15,18-19H,2-11,13H2,1H3/t15-,18-,19-,22-/m0/s1
JPLVNEOQWOPNKY-BCSOYYNPSA-N
CSID:9559091, http://www.chemspider.com/Chemical-Structure.9559091.html (accessed 03:54, Jul 6, 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) = 4.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 467.86 (Adapted Stein & Brown method) Melting Pt (deg C): 197.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.65E-009 (Modified Grain method) Subcooled liquid VP: 5.03E-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): 0.3457 log Kow used: 4.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.41285 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.91E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.180E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.58 (KowWin est) Log Kaw used: -6.392 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.972 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3381 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0752 (months ) Biowin4 (Primary Survey Model) : 3.1004 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2857 Biowin6 (MITI Non-Linear Model): 0.0096 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6937 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): 6.71E-005 Pa (5.03E-007 mm Hg) Log Koa (Koawin est ): 10.972 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0447 Octanol/air (Koa) model: 0.023 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.618 Mackay model : 0.782 Octanol/air (Koa) model: 0.648 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 288.8679 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.660 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1445.900635 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 1.141 Min Fraction sorbed to airborne particulates (phi): 0.7 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.395E+004 Log Koc: 4.531 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 = 2.829 (BCF = 674.5) log Kow used: 4.58 (estimated) Volatilization from Water: Henry LC: 9.91E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.19E+005 hours (4956 days) Half-Life from Model Lake : 1.298E+006 hours (5.408E+004 days) Removal In Wastewater Treatment: Total removal: 60.17 percent Total biodegradation: 0.55 percent Total sludge adsorption: 59.61 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 0.000483 0.0186 1000 Water 11.5 1.44e+003 1000 Soil 74.8 2.88e+003 1000 Sediment 13.7 1.3e+004 0 Persistence Time: 1.85e+003 hr
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