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- 6 of 6 defined stereocentres
17-Hydroxy-3,20-dioxopregn-4-en-21-yl benzoate
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C(=O)COC(=O)c5ccccc5)O)C
InChI=1S/C28H34O5/c1-26-13-10-20(29)16-19(26)8-9-21-22(26)11-14-27(2)23(21)12-15-28(27,32)24(30)17-33-25(31)18-6-4-3-5-7-18/h3-7,16,21-23,32H,8-15,17H2,1-2H3/t21-,22+,23+,26+,27+,28+/m1/s1
NGKJHXYXCSJQPB-FPDMQFDYSA-N
CSID:17468453, http://www.chemspider.com/Chemical-Structure.17468453.html (accessed 03:39, May 4, 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) = 4.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 546.28 (Adapted Stein & Brown method) Melting Pt (deg C): 234.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.91E-014 (Modified Grain method) Subcooled liquid VP: 7.03E-012 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): 0.2869 log Kow used: 4.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.044193 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.38E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.080E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.94 (KowWin est) Log Kaw used: -8.860 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.800 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2972 Biowin2 (Non-Linear Model) : 0.0269 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6843 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9268 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4464 Biowin6 (MITI Non-Linear Model): 0.0711 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0859 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): 9.37E-010 Pa (7.03E-012 mm Hg) Log Koa (Koawin est ): 13.800 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.2E+003 Octanol/air (Koa) model: 15.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 104.4681 E-12 cm3/molecule-sec Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.229 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4379 Log Koc: 3.641 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.242E-001 L/mol-sec Kb Half-Life at pH 8: 12.852 days Kb Half-Life at pH 7: 128.523 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.107 (BCF = 1278) log Kow used: 4.94 (estimated) Volatilization from Water: Henry LC: 3.38E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.677E+007 hours (1.532E+006 days) Half-Life from Model Lake : 4.011E+008 hours (1.671E+007 days) Removal In Wastewater Treatment: Total removal: 75.71 percent Total biodegradation: 0.66 percent Total sludge adsorption: 75.05 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 0.0164 2.23 1000 Water 4.41 4.32e+003 1000 Soil 76.8 8.64e+003 1000 Sediment 18.7 3.89e+004 0 Persistence Time: 5.8e+003 hr
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