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3-Hydroxy-5-methyl-19-norcholest-9-en-6-yl acetate
CC(C)CCCC(C)C1CCC2C1(CCC3=C4CCC(CC4(C(CC23)OC(=O)C)C)O)C
InChI=1S/C29H48O3/c1-18(2)8-7-9-19(3)24-12-13-26-23-16-27(32-20(4)30)29(6)17-21(31)10-11-25(29)22(23)14-15-28(24,26)5/h18-19,21,23-24,26-27,31H,7-17H2,1-6H3
ALUXQROARXCVRO-UHFFFAOYSA-N
CSID:2103678, http://www.chemspider.com/Chemical-Structure.2103678.html (accessed 23:47, 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) = 8.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 481.15 (Adapted Stein & Brown method) Melting Pt (deg C): 200.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.94E-012 (Modified Grain method) Subcooled liquid VP: 7E-010 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): 0.0003965 log Kow used: 8.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0074542 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.70E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.467E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.34 (KowWin est) Log Kaw used: -4.716 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.056 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5009 Biowin2 (Non-Linear Model) : 0.1743 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0924 (months ) Biowin4 (Primary Survey Model) : 3.2577 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2987 Biowin6 (MITI Non-Linear Model): 0.0262 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0218 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): 9.33E-008 Pa (7E-010 mm Hg) Log Koa (Koawin est ): 13.056 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 32.1 Octanol/air (Koa) model: 2.79 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 152.8620 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.840 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 48.059372 E-17 cm3/molecule-sec Half-Life = 0.024 Days (at 7E11 mol/cm3) Half-Life = 34.337 Min Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.337E+005 Log Koc: 5.802 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.805E-003 L/mol-sec Kb Half-Life at pH 8: 7.829 years Kb Half-Life at pH 7: 78.287 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.981 (BCF = 956.1) log Kow used: 8.34 (estimated) Volatilization from Water: Henry LC: 4.7E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2629 hours (109.5 days) Half-Life from Model Lake : 2.886E+004 hours (1202 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.00427 0.427 1000 Water 1.4 1.44e+003 1000 Soil 30 2.88e+003 1000 Sediment 68.6 1.3e+004 0 Persistence Time: 4.7e+003 hr
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