- 6 of 6 defined stereocentres
(3beta,17beta)-17-(3,4-Dihydro-2(1H)-isoquinolinylmethyl)androsta-5,7-diene-3,17-diol
C[C@]12CC[C@@H](CC1=CC=C3[C@@H]2CC[C@]4([C@H]3CC[C@]4(CN5CCc6ccccc6C5)O)C)O
InChI=1S/C29H39NO2/c1-27-13-9-23(31)17-22(27)7-8-24-25(27)10-14-28(2)26(24)11-15-29(28,32)19-30-16-12-20-5-3-4-6-21(20)18-30/h3-8,23,25-26,31-32H,9-19H2,1-2H3/t23-,25-,26-,27-,28-,29+/m0/s1
FCQMCHFPDTYYTE-BYWCBMMFSA-N
CSID:5156529, http://www.chemspider.com/Chemical-Structure.5156529.html (accessed 08:36, 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) = 5.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 536.50 (Adapted Stein & Brown method) Melting Pt (deg C): 229.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.59E-014 (Modified Grain method) Subcooled liquid VP: 4.1E-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): 0.4773 log Kow used: 5.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.5681 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.39E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.096E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.39 (KowWin est) Log Kaw used: -9.245 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.635 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0025 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4348 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5347 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1195 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7415 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): 5.47E-010 Pa (4.1E-012 mm Hg) Log Koa (Koawin est ): 14.635 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.49E+003 Octanol/air (Koa) model: 106 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 = 411.6293 E-12 cm3/molecule-sec Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.709 Min Ozone Reaction: OVERALL Ozone Rate Constant = 222.446243 E-17 cm3/molecule-sec Half-Life = 0.005 Days (at 7E11 mol/cm3) Half-Life = 7.419 Min 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 : 2.289E+005 Log Koc: 5.360 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 = 3.452 (BCF = 2834) log Kow used: 5.39 (estimated) Volatilization from Water: Henry LC: 1.39E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.771E+007 hours (3.655E+006 days) Half-Life from Model Lake : 9.569E+008 hours (3.987E+007 days) Removal In Wastewater Treatment: Total removal: 86.73 percent Total biodegradation: 0.74 percent Total sludge adsorption: 85.99 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 0.000734 0.103 1000 Water 3.15 4.32e+003 1000 Soil 61.9 8.64e+003 1000 Sediment 34.9 3.89e+004 0 Persistence Time: 6.72e+003 hr
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