Try beta.chemspider
- 7 of 7 defined stereocentres
(5alpha,7alpha,13alpha,17alpha)-17-(3-Furyl)-4,4,8-trimethyl-3-oxoandrosta-1,14-dien-7-yl acetate
CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1(C4=CC[C@H]([C@@]4(CC3)C)C5=COC=C5)C)C
InChI=1S/C28H36O4/c1-17(29)32-24-15-22-25(2,3)23(30)10-13-27(22,5)21-9-12-26(4)19(18-11-14-31-16-18)7-8-20(26)28(21,24)6/h8,10-11,13-14,16,19,21-22,24H,7,9,12,15H2,1-6H3/t19-,21+,22-,24+,26-,27+,28-/m0/s1
XXIKKMLIDXLAIK-RFKFVWFBSA-N
CSID:9081498, http://www.chemspider.com/Chemical-Structure.9081498.html (accessed 15:16, Apr 25, 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) = 6.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 481.06 (Adapted Stein & Brown method) Melting Pt (deg C): 203.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.06E-009 (Modified Grain method) Subcooled liquid VP: 8.24E-008 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): 0.006341 log Kow used: 6.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.006742 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.81E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.603E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.39 (KowWin est) Log Kaw used: -5.808 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.198 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0397 Biowin2 (Non-Linear Model) : 0.0028 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4287 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7423 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2974 Biowin6 (MITI Non-Linear Model): 0.0215 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1482 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): 1.1E-005 Pa (8.24E-008 mm Hg) Log Koa (Koawin est ): 12.198 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.273 Octanol/air (Koa) model: 0.387 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.908 Mackay model : 0.956 Octanol/air (Koa) model: 0.969 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 261.9552 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.399 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1.312500 E-17 cm3/molecule-sec Half-Life = 0.873 Days (at 7E11 mol/cm3) Half-Life = 20.955 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.932 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.041E+006 Log Koc: 6.018 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.014E-002 L/mol-sec Kb Half-Life at pH 8: 266.184 days Kb Half-Life at pH 7: 7.288 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.219 (BCF = 1.655e+004) log Kow used: 6.39 (estimated) Volatilization from Water: Henry LC: 3.81E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.211E+004 hours (1338 days) Half-Life from Model Lake : 3.505E+005 hours (1.46E+004 days) Removal In Wastewater Treatment: Total removal: 93.26 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.49 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 0.00431 0.936 1000 Water 1.12 4.32e+003 1000 Soil 43.5 8.64e+003 1000 Sediment 55.3 3.89e+004 0 Persistence Time: 9.89e+003 hr
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