Try beta.chemspider
- 6 of 6 defined stereocentres
(8R,9S,10R,13S,14S,17R)-17-Acetyl-13-ethyl-16-methylene-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl acetate
O=C4\C=C2/[C@@H]([C@H]1CC[C@@]3([C@](OC(=O)C)(C(=C)\C[C@H]3[C@@H]1CC2)C(=O)C)CC)CC4
InChI=1S/C24H32O4/c1-5-23-11-10-20-19-9-7-18(27)13-17(19)6-8-21(20)22(23)12-14(2)24(23,15(3)25)28-16(4)26/h13,19-22H,2,5-12H2,1,3-4H3/t19-,20+,21+,22-,23-,24-/m0/s1
YIAUAVGJQYAQFE-ZUYVPRDGSA-N
CSID:8083745, http://www.chemspider.com/Chemical-Structure.8083745.html (accessed 17:02, 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) = 4.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 454.28 (Adapted Stein & Brown method) Melting Pt (deg C): 191.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.94E-009 (Modified Grain method) Subcooled liquid VP: 3.85E-007 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): 1.161 log Kow used: 4.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.0605 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 : 1.28E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.024E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.12 (KowWin est) Log Kaw used: -7.281 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.401 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3845 Biowin2 (Non-Linear Model) : 0.0615 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0204 (months ) Biowin4 (Primary Survey Model) : 3.1706 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5397 Biowin6 (MITI Non-Linear Model): 0.1243 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5599 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): 5.13E-005 Pa (3.85E-007 mm Hg) Log Koa (Koawin est ): 11.401 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0584 Octanol/air (Koa) model: 0.0618 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.679 Mackay model : 0.824 Octanol/air (Koa) model: 0.832 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 155.0011 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.828 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 8.531250 E-17 cm3/molecule-sec Half-Life = 0.134 Days (at 7E11 mol/cm3) Half-Life = 3.224 Hrs Fraction sorbed to airborne particulates (phi): 0.751 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7441 Log Koc: 3.872 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.710E-003 L/mol-sec Kb Half-Life at pH 8: 8.104 years Kb Half-Life at pH 7: 81.039 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.471 (BCF = 295.7) log Kow used: 4.12 (estimated) Volatilization from Water: Henry LC: 1.28E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.969E+005 hours (3.737E+004 days) Half-Life from Model Lake : 9.785E+006 hours (4.077E+005 days) Removal In Wastewater Treatment: Total removal: 35.83 percent Total biodegradation: 0.37 percent Total sludge adsorption: 35.46 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 0.0129 1.09 1000 Water 10.4 1.44e+003 1000 Soil 85.5 2.88e+003 1000 Sediment 4.16 1.3e+004 0 Persistence Time: 2.25e+003 hr
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