Try beta.chemspider
- 6 of 6 defined stereocentres
(8R,9S,10R,13S,14S,17R)-13-Ethyl-17-ethynyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl cyclopropanecarboxylate
O=C5\C=C4/[C@@H]([C@H]3CC[C@]2([C@@H](CC[C@]2(C#C)OC(=O)C1CC1)[C@@H]3CC4)CC)CC5
InChI=1S/C25H32O3/c1-3-24-13-11-20-19-10-8-18(26)15-17(19)7-9-21(20)22(24)12-14-25(24,4-2)28-23(27)16-5-6-16/h2,15-16,19-22H,3,5-14H2,1H3/t19-,20+,21+,22-,24-,25-/m0/s1
TZZXNSUFTUXHRE-AYEDEZQKSA-N
CSID:8493122, http://www.chemspider.com/Chemical-Structure.8493122.html (accessed 08:10, Jun 30, 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) = 5.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 452.16 (Adapted Stein & Brown method) Melting Pt (deg C): 190.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.06E-009 (Modified Grain method) Subcooled liquid VP: 4.34E-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): 0.1247 log Kow used: 5.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.066639 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 : 3.89E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.236E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.28 (KowWin est) Log Kaw used: -5.799 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.079 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3795 Biowin2 (Non-Linear Model) : 0.0984 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0517 (months ) Biowin4 (Primary Survey Model) : 3.1986 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4923 Biowin6 (MITI Non-Linear Model): 0.1009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1824 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): 5.79E-005 Pa (4.34E-007 mm Hg) Log Koa (Koawin est ): 11.079 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0518 Octanol/air (Koa) model: 0.0294 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.652 Mackay model : 0.806 Octanol/air (Koa) model: 0.702 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 111.6051 E-12 cm3/molecule-sec Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.150 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.396749 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.718 Hrs Fraction sorbed to airborne particulates (phi): 0.729 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.83E+005 Log Koc: 5.262 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.486E-003 L/mol-sec Kb Half-Life at pH 8: 2.315 years Kb Half-Life at pH 7: 23.152 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.717 (BCF = 52.09) log Kow used: 5.28 (estimated) Volatilization from Water: Henry LC: 3.89E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.936E+004 hours (1223 days) Half-Life from Model Lake : 3.205E+005 hours (1.335E+004 days) Removal In Wastewater Treatment: Total removal: 84.79 percent Total biodegradation: 0.72 percent Total sludge adsorption: 84.07 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 0.0235 1.42 1000 Water 6.74 1.44e+003 1000 Soil 55.9 2.88e+003 1000 Sediment 37.3 1.3e+004 0 Persistence Time: 2.64e+003 hr
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