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17-(2-Acetoxy-1-cyano-1-hydroxyethyl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl acetate
CC(=O)OCC(C#N)(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OC(=O)C)C)C)O
InChI=1S/C26H39NO5/c1-16(28)31-15-26(30,14-27)23-8-7-21-20-6-5-18-13-19(32-17(2)29)9-11-24(18,3)22(20)10-12-25(21,23)4/h18-23,30H,5-13,15H2,1-4H3
IWKJWDPJOZBJMZ-UHFFFAOYSA-N
CSID:3381667, http://www.chemspider.com/Chemical-Structure.3381667.html (accessed 16:28, May 23, 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) = 4.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 496.38 (Adapted Stein & Brown method) Melting Pt (deg C): 196.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.78E-012 (Modified Grain method) Subcooled liquid VP: 2.41E-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): 0.08019 log Kow used: 4.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.0341 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.57E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.764E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.72 (KowWin est) Log Kaw used: -7.729 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.449 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6390 Biowin2 (Non-Linear Model) : 0.9868 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7761 (months ) Biowin4 (Primary Survey Model) : 3.1372 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6517 Biowin6 (MITI Non-Linear Model): 0.1038 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9586 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): 3.21E-008 Pa (2.41E-010 mm Hg) Log Koa (Koawin est ): 12.449 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 93.4 Octanol/air (Koa) model: 0.69 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.982 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 42.9124 E-12 cm3/molecule-sec Half-Life = 0.249 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.991 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 5708 Log Koc: 3.756 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.010E-002 L/mol-sec Kb Half-Life at pH 8: 114.430 days Kb Half-Life at pH 7: 3.133 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.935 (BCF = 861.5) log Kow used: 4.72 (estimated) Volatilization from Water: Henry LC: 4.57E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.704E+006 hours (1.127E+005 days) Half-Life from Model Lake : 2.95E+007 hours (1.229E+006 days) Removal In Wastewater Treatment: Total removal: 66.90 percent Total biodegradation: 0.60 percent Total sludge adsorption: 66.29 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 0.0969 5.98 1000 Water 9.71 1.44e+003 1000 Soil 74.3 2.88e+003 1000 Sediment 15.9 1.3e+004 0 Persistence Time: 2.19e+003 hr
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