- 1 of 4 defined stereocentres
2-Bromo-N-[(8xi,9xi,14xi)-3-methoxy-17-oxoestra-1(10),2,4-trien-2-yl]acetamide
C[C@]12CCC3c4cc(c(cc4CCC3C1CCC2=O)OC)NC(=O)CBr
InChI=1S/C21H26BrNO3/c1-21-8-7-13-14(16(21)5-6-19(21)24)4-3-12-9-18(26-2)17(10-15(12)13)23-20(25)11-22/h9-10,13-14,16H,3-8,11H2,1-2H3,(H,23,25)/t13?,14?,16?,21-/m0/s1
VNGDGEGSZSVNCN-AKLDVZJWSA-N
CSID:168436, http://www.chemspider.com/Chemical-Structure.168436.html (accessed 05:08, Mar 29, 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) = 3.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 537.74 (Adapted Stein & Brown method) Melting Pt (deg C): 230.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.87E-011 (Modified Grain method) Subcooled liquid VP: 3.01E-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): 4.186 log Kow used: 3.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.086492 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Haloacetamides Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.85E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.471E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.21 (KowWin est) Log Kaw used: -11.934 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.144 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7756 Biowin2 (Non-Linear Model) : 0.0297 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8026 (months ) Biowin4 (Primary Survey Model) : 3.2465 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1903 Biowin6 (MITI Non-Linear Model): 0.0070 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9691 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): 4.01E-007 Pa (3.01E-009 mm Hg) Log Koa (Koawin est ): 15.144 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.48 Octanol/air (Koa) model: 342 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 60.9385 E-12 cm3/molecule-sec Half-Life = 0.176 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.106 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5982 Log Koc: 3.777 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 = 1.768 (BCF = 58.67) log Kow used: 3.21 (estimated) Volatilization from Water: Henry LC: 2.85E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.212E+010 hours (1.755E+009 days) Half-Life from Model Lake : 4.595E+011 hours (1.914E+010 days) Removal In Wastewater Treatment: Total removal: 7.93 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.79 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 6.35e-005 4.21 1000 Water 9.9 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 0.412 1.3e+004 0 Persistence Time: 2.76e+003 hr
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