Try beta.chemspider
- 6 of 6 defined stereocentres
(16alpha,17beta)-16-Iodoestra-1,3,5(10)-triene-3,17-diol
C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1C[C@H]([C@@H]2O)I)O
InChI=1S/C18H23IO2/c1-18-7-6-13-12-5-3-11(20)8-10(12)2-4-14(13)15(18)9-16(19)17(18)21/h3,5,8,13-17,20-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1
SSYGGPAGDDGXAF-ZXXIGWHRSA-N
CSID:60437, http://www.chemspider.com/Chemical-Structure.60437.html (accessed 19:59, Apr 25, 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) = 4.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 446.69 (Adapted Stein & Brown method) Melting Pt (deg C): 187.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.54E-010 (Modified Grain method) Subcooled liquid VP: 7.65E-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): 4.31 log Kow used: 4.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.8869 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.72E-012 atm-m3/mole Group Method: 2.68E-014 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.873E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.63 (KowWin est) Log Kaw used: -9.954 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.584 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7579 Biowin2 (Non-Linear Model) : 0.2333 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1735 (months ) Biowin4 (Primary Survey Model) : 3.1517 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0915 Biowin6 (MITI Non-Linear Model): 0.0022 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1759 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): 1.02E-006 Pa (7.65E-009 mm Hg) Log Koa (Koawin est ): 14.584 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.94 Octanol/air (Koa) model: 94.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.991 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 118.5641 E-12 cm3/molecule-sec Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.083 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.651E+004 Log Koc: 4.423 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 = 2.863 (BCF = 730.1) log Kow used: 4.63 (estimated) Volatilization from Water: Henry LC: 2.68E-014 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.36E+010 hours (1.817E+009 days) Half-Life from Model Lake : 4.756E+011 hours (1.982E+010 days) Removal In Wastewater Treatment: Total removal: 62.65 percent Total biodegradation: 0.57 percent Total sludge adsorption: 62.08 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 1.69e-005 2.17 1000 Water 7.37 1.44e+003 1000 Soil 82.8 2.88e+003 1000 Sediment 9.81 1.3e+004 0 Persistence Time: 3.17e+003 hr
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