- 3 of 3 defined stereocentres
3-Hydroxy-2-methoxyestra-1(10),2,4,7-tetraen-17-one
C[C@]12CC[C@@H]3c4cc(c(cc4CC=C3[C@@H]1CCC2=O)O)OC
InChI=1S/C19H22O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h4,9-10,12,15,20H,3,5-8H2,1-2H3/t12-,15-,19-/m0/s1
SDAPOCMGOIRGRQ-ODYMNIRHSA-N
CSID:2340164, http://www.chemspider.com/Chemical-Structure.2340164.html (accessed 15:47, May 29, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 419.41 (Adapted Stein & Brown method) Melting Pt (deg C): 174.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.5E-008 (Modified Grain method) Subcooled liquid VP: 5.37E-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): 24.57 log Kow used: 3.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.95 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.33E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.397E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.17 (KowWin est) Log Kaw used: -9.021 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.191 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7855 Biowin2 (Non-Linear Model) : 0.7123 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1537 (months ) Biowin4 (Primary Survey Model) : 3.2213 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3186 Biowin6 (MITI Non-Linear Model): 0.1440 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6986 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): 7.16E-005 Pa (5.37E-007 mm Hg) Log Koa (Koawin est ): 12.191 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0419 Octanol/air (Koa) model: 0.381 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.602 Mackay model : 0.77 Octanol/air (Koa) model: 0.968 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 193.1910 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.664 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.686 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.177E+004 Log Koc: 4.338 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 = 1.742 (BCF = 55.18) log Kow used: 3.17 (estimated) Volatilization from Water: Henry LC: 2.33E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.341E+007 hours (1.809E+006 days) Half-Life from Model Lake : 4.735E+008 hours (1.973E+007 days) Removal In Wastewater Treatment: Total removal: 7.42 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.29 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 0.000336 0.432 1000 Water 10.2 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 0.383 1.3e+004 0 Persistence Time: 2.69e+003 hr
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