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20-Hydroxypregn-5-en-3-yl acetate
CC(C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C)O
InChI=1S/C23H36O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h5,14,17-21,24H,6-13H2,1-4H3
KXWWWRVUYQUXMN-UHFFFAOYSA-N
CSID:2523557, http://www.chemspider.com/Chemical-Structure.2523557.html (accessed 04:38, May 9, 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) = 5.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 419.52 (Adapted Stein & Brown method) Melting Pt (deg C): 158.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.12E-009 (Modified Grain method) Subcooled liquid VP: 4.92E-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): 0.4182 log Kow used: 5.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.6593 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.27E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.405E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.41 (KowWin est) Log Kaw used: -5.527 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.937 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5410 Biowin2 (Non-Linear Model) : 0.4109 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2784 (weeks-months) Biowin4 (Primary Survey Model) : 3.3791 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4568 Biowin6 (MITI Non-Linear Model): 0.0845 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8483 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): 6.56E-006 Pa (4.92E-008 mm Hg) Log Koa (Koawin est ): 10.937 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.457 Octanol/air (Koa) model: 0.0212 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.943 Mackay model : 0.973 Octanol/air (Koa) model: 0.629 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 122.2313 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.050 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.045E+004 Log Koc: 4.311 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.266E-002 L/mol-sec Kb Half-Life at pH 8: 128.021 days Kb Half-Life at pH 7: 3.505 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.463 (BCF = 2902) log Kow used: 5.41 (estimated) Volatilization from Water: Henry LC: 7.27E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.529E+004 hours (637.2 days) Half-Life from Model Lake : 1.67E+005 hours (6958 days) Removal In Wastewater Treatment: Total removal: 87.04 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.30 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 0.0329 1.34 1000 Water 7.87 900 1000 Soil 49.8 1.8e+003 1000 Sediment 42.3 8.1e+003 0 Persistence Time: 1.82e+003 hr
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