Try beta.chemspider
- 5 of 9 defined stereocentres
(3beta,8xi,9xi,14xi)-17-{(1R)-1-Hydroxy-1-[(5R)-3-isopropyl-4,5-dihydro-1,2-oxazol-5-yl]ethyl}androst-5-en-3-yl acetate
CC(C)C1=NO[C@H](C1)[C@@](C)(C2CCC3[C@@]2(CCC4C3CC=C5[C@@]4(CC[C@@H](C5)OC(=O)C)C)C)O
InChI=1S/C29H45NO4/c1-17(2)24-16-26(34-30-24)29(6,32)25-10-9-22-21-8-7-19-15-20(33-18(3)31)11-13-27(19,4)23(21)12-14-28(22,25)5/h7,17,20-23,25-26,32H,8-16H2,1-6H3/t20-,21?,22?,23?,25?,26+,27-,28-,29+/m0/s1
LTQKKHOXGJGNJU-LGFIGBQASA-N
CSID:17463250, http://www.chemspider.com/Chemical-Structure.17463250.html (accessed 11:27, May 13, 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) = 6.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 510.53 (Adapted Stein & Brown method) Melting Pt (deg C): 217.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.86E-013 (Modified Grain method) Subcooled liquid VP: 8.9E-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): 0.001604 log Kow used: 6.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0026662 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.54E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.041E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.83 (KowWin est) Log Kaw used: -6.984 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.814 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1454 Biowin2 (Non-Linear Model) : 0.0083 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6607 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9358 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0657 Biowin6 (MITI Non-Linear Model): 0.0024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5550 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): 1.19E-008 Pa (8.9E-011 mm Hg) Log Koa (Koawin est ): 13.814 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 253 Octanol/air (Koa) model: 16 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 = 123.7264 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.037 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 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 : 1.921E+006 Log Koc: 6.283 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.266E-002 L/mol-sec Kb Half-Life at pH 8: 128.021 days Kb Half-Life at pH 7: 3.505 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.557 (BCF = 3.606e+004) log Kow used: 6.83 (estimated) Volatilization from Water: Henry LC: 2.54E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.006E+005 hours (2.086E+004 days) Half-Life from Model Lake : 5.462E+006 hours (2.276E+005 days) Removal In Wastewater Treatment: Total removal: 93.75 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.98 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 0.00567 1.33 1000 Water 0.881 4.32e+003 1000 Soil 41.5 8.64e+003 1000 Sediment 57.6 3.89e+004 0 Persistence Time: 1.05e+004 hr
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