- Double-bond stereo
(16E)-3-Hydroxy-16-(4-isopropylbenzylidene)androstan-17-one
CC(C)c1ccc(cc1)/C=C/2\CC3C4CCC5CC(CCC5(C4CCC3(C2=O)C)C)O
InChI=1S/C29H40O2/c1-18(2)20-7-5-19(6-8-20)15-21-16-26-24-10-9-22-17-23(30)11-13-28(22,3)25(24)12-14-29(26,4)27(21)31/h5-8,15,18,22-26,30H,9-14,16-17H2,1-4H3/b21-15+
NJWYLVQOSGELIN-RCCKNPSSSA-N
CSID:12280355, http://www.chemspider.com/Chemical-Structure.12280355.html (accessed 09:06, 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) = 6.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 511.25 (Adapted Stein & Brown method) Melting Pt (deg C): 217.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.4E-013 (Modified Grain method) Subcooled liquid VP: 8.46E-011 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): 0.0104 log Kow used: 6.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.013272 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.45E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.938E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.85 (KowWin est) Log Kaw used: -7.851 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.701 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3997 Biowin2 (Non-Linear Model) : 0.0057 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9080 (months ) Biowin4 (Primary Survey Model) : 2.9727 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1258 Biowin6 (MITI Non-Linear Model): 0.0075 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7093 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): 1.13E-008 Pa (8.46E-011 mm Hg) Log Koa (Koawin est ): 14.701 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 266 Octanol/air (Koa) model: 123 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 127.7939 E-12 cm3/molecule-sec Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.004 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 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 : 4.822E+005 Log Koc: 5.683 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 = 4.575 (BCF = 3.758e+004) log Kow used: 6.85 (estimated) Volatilization from Water: Henry LC: 3.45E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.481E+006 hours (1.45E+005 days) Half-Life from Model Lake : 3.797E+007 hours (1.582E+006 days) Removal In Wastewater Treatment: Total removal: 93.77 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.99 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 0.01 1.01 1000 Water 1.64 1.44e+003 1000 Soil 31.5 2.88e+003 1000 Sediment 66.9 1.3e+004 0 Persistence Time: 4.56e+003 hr
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