- 4 of 8 defined stereocentres
(2S,5S,6S,14R)-2-Acetyl-14-methyl-12,19-disulfanylpentacyclo[10.5.3.0~1,5~.0~6,15~.0~9,14~]icos-9-en-11-one
CC(=O)[C@H]1CC[C@@H]2C13CCC4[C@H]2CCC5=CC(=O)C(CC(C3)S)(C[C@]45C)S
InChI=1S/C23H32O2S2/c1-13(24)17-5-6-19-16-4-3-14-9-20(25)23(27)11-15(26)10-22(17,19)8-7-18(16)21(14,2)12-23/h9,15-19,26-27H,3-8,10-12H2,1-2H3/t15?,16-,17-,18?,19+,21+,22?,23?/m1/s1
HTQHIYJCJXOMJJ-NXJLHDKWSA-N
CSID:2340477, http://www.chemspider.com/Chemical-Structure.2340477.html (accessed 12:37, Nov 28, 2023)
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) = 6.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 492.32 (Adapted Stein & Brown method) Melting Pt (deg C): 209.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.79E-010 (Modified Grain method) Subcooled liquid VP: 4.29E-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): 0.01167 log Kow used: 6.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0033495 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiols(mercaptans) Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.35E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.185E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.31 (KowWin est) Log Kaw used: -8.586 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.896 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0168 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6237 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7592 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1935 Biowin6 (MITI Non-Linear Model): 0.0086 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0659 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): 5.72E-006 Pa (4.29E-008 mm Hg) Log Koa (Koawin est ): 14.896 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.524 Octanol/air (Koa) model: 193 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.95 Mackay model : 0.977 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 196.8455 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.652 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.963 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.551E+004 Log Koc: 4.878 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 = 4.160 (BCF = 1.446e+004) log Kow used: 6.31 (estimated) Volatilization from Water: Henry LC: 6.35E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.855E+007 hours (7.728E+005 days) Half-Life from Model Lake : 2.023E+008 hours (8.43E+006 days) Removal In Wastewater Treatment: Total removal: 93.11 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.33 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 0.00139 1.24 1000 Water 0.981 4.32e+003 1000 Soil 53.9 8.64e+003 1000 Sediment 45.1 3.89e+004 0 Persistence Time: 1.26e+004 hr
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