- 7 of 7 defined stereocentres
(4S,5R)-5-[(1aS,3aS,7R,7aR,10aS)-7-Acetoxy-1a-methyl-8-methylene-1a,2,3,3a,7,7a,8,9,10,10a-decahydrooxireno[5,6]cyclonona[1,2-c]pyran-4-yl]-2-methyl-2-pentene-4,5-diyl diacetate
CC(=C[C@@H]([C@@H](C1=CO[C@@H]([C@@H]2[C@@H]1CC[C@]3([C@@H](O3)CCC2=C)C)OC(=O)C)OC(=O)C)OC(=O)C)C
InChI=1S/C26H36O8/c1-14(2)12-21(31-16(4)27)24(32-17(5)28)20-13-30-25(33-18(6)29)23-15(3)8-9-22-26(7,34-22)11-10-19(20)23/h12-13,19,21-25H,3,8-11H2,1-2,4-7H3/t19-,21+,22+,23+,24-,25-,26+/m1/s1
LZOTVBPEWGLGQP-FOXVASFYSA-N
CSID:9671410, http://www.chemspider.com/Chemical-Structure.9671410.html (accessed 20:50, Apr 19, 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) = 4.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 477.71 (Adapted Stein & Brown method) Melting Pt (deg C): 177.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.62E-009 (Modified Grain method) Subcooled liquid VP: 1E-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): 0.1096 log Kow used: 4.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.9882 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.91E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.499E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.64 (KowWin est) Log Kaw used: -9.925 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.565 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1646 Biowin2 (Non-Linear Model) : 0.4745 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3372 (weeks-months) Biowin4 (Primary Survey Model) : 3.6741 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4507 Biowin6 (MITI Non-Linear Model): 0.0373 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9226 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): 1.33E-005 Pa (1E-007 mm Hg) Log Koa (Koawin est ): 14.565 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.225 Octanol/air (Koa) model: 90.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.89 Mackay model : 0.947 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 297.9544 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.847 Min Ozone Reaction: OVERALL Ozone Rate Constant = 81.168747 E-17 cm3/molecule-sec Half-Life = 0.014 Days (at 7E11 mol/cm3) Half-Life = 20.331 Min Fraction sorbed to airborne particulates (phi): 0.919 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8613 Log Koc: 3.935 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.845E-001 L/mol-sec Kb Half-Life at pH 8: 43.491 days Kb Half-Life at pH 7: 1.191 years Total Ka (acid-catalyzed) at 25 deg C : 1.159E+001 L/mol-sec Ka Half-Life at pH 7: 6.919 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.875 (BCF = 749.8) log Kow used: 4.64 (estimated) Volatilization from Water: Henry LC: 2.91E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.392E+008 hours (1.83E+007 days) Half-Life from Model Lake : 4.792E+009 hours (1.996E+008 days) Removal In Wastewater Treatment: Total removal: 63.14 percent Total biodegradation: 0.57 percent Total sludge adsorption: 62.57 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 0.000223 0.243 1000 Water 9.71 900 1000 Soil 80.3 1.8e+003 1000 Sediment 10 8.1e+003 0 Persistence Time: 2.01e+003 hr
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