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- Double-bond stereo
Methyl (9Z)-4-acetoxy-5-{[(2,3-dimethyl-2-oxiranyl)carbonyl]oxy}-10-methyl-6-methylene-7-oxo-1a,4,5,5a,6,7,8a,10a-octahydrooxireno[7,8]cyclodeca[1,2-b]furan-3-carboxylate
CC1C(O1)(C)C(=O)OC2C3C(/C=C(\C4C(O4)/C=C(\C2OC(=O)C)/C(=O)OC)/C)OC(=O)C3=C
InChI=1S/C23H26O10/c1-9-7-14-16(10(2)20(25)31-14)19(32-22(27)23(5)11(3)33-23)18(29-12(4)24)13(21(26)28-6)8-15-17(9)30-15/h7-8,11,14-19H,2H2,1,3-6H3/b9-7-,13-8+
SDWFMFKVWKMICC-OKFFXAGVSA-N
CSID:4585156, http://www.chemspider.com/Chemical-Structure.4585156.html (accessed 14:58, Jun 16, 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) = 1.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 521.17 (Adapted Stein & Brown method) Melting Pt (deg C): 207.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.18E-011 (Modified Grain method) Subcooled liquid VP: 7.97E-009 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): 67.11 log Kow used: 1.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 381.27 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Diepoxides Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.21E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.324E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.48 (KowWin est) Log Kaw used: -14.044 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.524 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3455 Biowin2 (Non-Linear Model) : 0.9849 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5086 (weeks-months) Biowin4 (Primary Survey Model) : 3.9234 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8957 Biowin6 (MITI Non-Linear Model): 0.1750 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2590 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): 1.06E-006 Pa (7.97E-009 mm Hg) Log Koa (Koawin est ): 15.524 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.82 Octanol/air (Koa) model: 820 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 150.5905 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.852 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 51.531250 E-17 cm3/molecule-sec Half-Life = 0.022 Days (at 7E11 mol/cm3) Half-Life = 32.024 Min Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5056 Log Koc: 3.704 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 = 0.443 (BCF = 2.773) log Kow used: 1.48 (estimated) Volatilization from Water: Henry LC: 2.21E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.697E+012 hours (2.374E+011 days) Half-Life from Model Lake : 6.215E+013 hours (2.59E+012 days) Removal In Wastewater Treatment: Total removal: 1.97 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 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 3.91e-007 0.406 1000 Water 33.3 900 1000 Soil 66.6 1.8e+003 1000 Sediment 0.0832 8.1e+003 0 Persistence Time: 1.18e+003 hr
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