- 4 of 5 defined stereocentres
(1R,2S,3aR,9aR)-2-Hydroxy-1-[3-hydroxy-3-(tetrahydro-2H-pyran-4-yl)propyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-5-yl ethaneperoxoate
CC(=O)OOc1cccc2c1C[C@@H]3C[C@@H]([C@@H]([C@@H]3C2)CCC(C4CCOCC4)O)O
InChI=1S/C23H32O6/c1-14(24)28-29-23-4-2-3-16-11-19-17(12-20(16)23)13-22(26)18(19)5-6-21(25)15-7-9-27-10-8-15/h2-4,15,17-19,21-22,25-26H,5-13H2,1H3/t17-,18-,19-,21?,22+/m1/s1
DMJCKAFHLUBNIP-IWOVDKSMSA-N
CSID:113488, http://www.chemspider.com/Chemical-Structure.113488.html (accessed 18:52, Dec 9, 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) = 3.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 512.58 (Adapted Stein & Brown method) Melting Pt (deg C): 218.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.06E-013 (Modified Grain method) Subcooled liquid VP: 2.39E-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): 3.878 log Kow used: 3.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 39.555 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Peroxy Acids Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.01E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.827E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.36 (KowWin est) Log Kaw used: -10.384 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.744 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6344 Biowin2 (Non-Linear Model) : 0.0587 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4668 (weeks-months) Biowin4 (Primary Survey Model) : 3.3762 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0448 Biowin6 (MITI Non-Linear Model): 0.0029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2818 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): 3.19E-009 Pa (2.39E-011 mm Hg) Log Koa (Koawin est ): 13.744 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 941 Octanol/air (Koa) model: 13.6 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 = 120.8959 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.062 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 378.2 Log Koc: 2.578 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.861E+004 L/mol-sec Kb Half-Life at pH 8: 14.259 seconds Kb Half-Life at pH 7: 2.377 minutes Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.237 (BCF = 17.27) log Kow used: 3.36 (estimated) Volatilization from Water: Henry LC: 1.01E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.166E+009 hours (4.858E+007 days) Half-Life from Model Lake : 1.272E+010 hours (5.299E+008 days) Removal In Wastewater Treatment: Total removal: 10.22 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.06 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 0.0681 2.12 1000 Water 16.6 900 1000 Soil 82.5 1.8e+003 1000 Sediment 0.864 8.1e+003 0 Persistence Time: 1.19e+003 hr
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