Try beta.chemspider
- 6 of 6 defined stereocentres
(11beta,17beta)-11-(Bromomethyl)estra-1,3,5(10)-triene-3,17-diol
C[C@]12C[C@@H]([C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)O)CBr
InChI=1S/C19H25BrO2/c1-19-9-12(10-20)18-14-5-3-13(21)8-11(14)2-4-15(18)16(19)6-7-17(19)22/h3,5,8,12,15-18,21-22H,2,4,6-7,9-10H2,1H3/t12-,15+,16+,17+,18-,19+/m1/s1
UNCKJYTUPIOIRJ-OQFXVXKWSA-N
CSID:60703, http://www.chemspider.com/Chemical-Structure.60703.html (accessed 16:52, May 21, 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) = 4.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 441.33 (Adapted Stein & Brown method) Melting Pt (deg C): 185.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.35E-010 (Modified Grain method) Subcooled liquid VP: 1.11E-008 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): 5.915 log Kow used: 4.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.3386 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.57E-012 atm-m3/mole Group Method: 4.55E-014 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.910E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.70 (KowWin est) Log Kaw used: -9.643 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.343 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7274 Biowin2 (Non-Linear Model) : 0.0057 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2754 (weeks-months) Biowin4 (Primary Survey Model) : 3.2347 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1528 Biowin6 (MITI Non-Linear Model): 0.0049 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2091 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): 1.48E-006 Pa (1.11E-008 mm Hg) Log Koa (Koawin est ): 14.343 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.03 Octanol/air (Koa) model: 54.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.987 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 122.9879 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.044 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.122E+004 Log Koc: 4.709 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 = 2.922 (BCF = 835.8) log Kow used: 4.70 (estimated) Volatilization from Water: Henry LC: 4.55E-014 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.459E+010 hours (1.025E+009 days) Half-Life from Model Lake : 2.683E+011 hours (1.118E+010 days) Removal In Wastewater Treatment: Total removal: 65.98 percent Total biodegradation: 0.60 percent Total sludge adsorption: 65.39 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 3.03e-005 2.09 1000 Water 9.4 900 1000 Soil 79.5 1.8e+003 1000 Sediment 11.1 8.1e+003 0 Persistence Time: 2.06e+003 hr
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