Try beta.chemspider
- 4 of 8 defined stereocentres
(3alpha,8xi,9xi,14xi,17beta)-17-Methoxy-3-[(4-methylphenyl)ethynyl]androstan-3-ol
O([C@@H]5[C@@]4(C(C3C([C@@]2(C(C[C@](C#Cc1ccc(cc1)C)(O)CC2)CC3)C)CC4)CC5)C)C
InChI=1S/C29H40O2/c1-20-5-7-21(8-6-20)13-16-29(30)18-17-27(2)22(19-29)9-10-23-24-11-12-26(31-4)28(24,3)15-14-25(23)27/h5-8,22-26,30H,9-12,14-15,17-19H2,1-4H3/t22?,23?,24?,25?,26-,27-,28-,29+/m0/s1
LKFYCASWNLFGAH-QVJAQDTQSA-N
CSID:8064080, http://www.chemspider.com/Chemical-Structure.8064080.html (accessed 07:45, Apr 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) = 6.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 489.51 (Adapted Stein & Brown method) Melting Pt (deg C): 207.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.51E-012 (Modified Grain method) Subcooled liquid VP: 3.9E-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): 0.01241 log Kow used: 6.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.11772 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.32E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.011E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.76 (KowWin est) Log Kaw used: -7.023 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.783 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2972 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5497 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7023 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0196 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2989 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): 5.2E-008 Pa (3.9E-010 mm Hg) Log Koa (Koawin est ): 13.783 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 57.7 Octanol/air (Koa) model: 14.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 73.3070 E-12 cm3/molecule-sec Half-Life = 0.146 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.751 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.036000 E-17 cm3/molecule-sec Half-Life = 31.833 Days (at 7E11 mol/cm3) 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 : 4.95E+005 Log Koc: 5.695 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 = 4.506 (BCF = 3.205e+004) log Kow used: 6.76 (estimated) Volatilization from Water: Henry LC: 2.32E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.176E+005 hours (2.157E+004 days) Half-Life from Model Lake : 5.647E+006 hours (2.353E+005 days) Removal In Wastewater Treatment: Total removal: 93.70 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.93 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 0.013 3.49 1000 Water 0.885 4.32e+003 1000 Soil 43 8.64e+003 1000 Sediment 56.1 3.89e+004 0 Persistence Time: 1.07e+004 hr
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