- 6 of 6 defined stereocentres
(1aR,4S,5S,7S,10aS,10bR)-4-Acetoxy-8-(acetoxymethyl)-1a,5-dimethyl-9-oxo-1a,2,3,4,5,6,7,9,10a,10b-decahydrooxireno[9,10]cyclodeca[1,2-b]furan-7-yl methacrylate
C[C@H]1C[C@@H](C2=C(C(=O)O[C@@H]2[C@@H]3[C@](O3)(CC[C@@H]1OC(=O)C)C)COC(=O)C)OC(=O)C(=C)C
InChI=1S/C23H30O9/c1-11(2)21(26)30-17-9-12(3)16(29-14(5)25)7-8-23(6)20(32-23)19-18(17)15(22(27)31-19)10-28-13(4)24/h12,16-17,19-20H,1,7-10H2,2-6H3/t12-,16-,17-,19-,20+,23+/m0/s1
SMSAHFFESNPUAJ-SAHIIEOHSA-N
CSID:9894076, http://www.chemspider.com/Chemical-Structure.9894076.html (accessed 03:03, Nov 29, 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) = 2.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 505.15 (Adapted Stein & Brown method) Melting Pt (deg C): 193.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.43E-010 (Modified Grain method) Subcooled liquid VP: 2.03E-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): 18.98 log Kow used: 2.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 35.643 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Epoxides Esters Methacrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.15E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.071E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.22 (KowWin est) Log Kaw used: -12.427 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.647 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6985 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5437 (weeks-months) Biowin4 (Primary Survey Model) : 3.9504 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0012 Biowin6 (MITI Non-Linear Model): 0.5605 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2503 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): 2.71E-006 Pa (2.03E-008 mm Hg) Log Koa (Koawin est ): 14.647 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.11 Octanol/air (Koa) model: 109 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.976 Mackay model : 0.989 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 80.6063 E-12 cm3/molecule-sec Half-Life = 0.133 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.592 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 49.196873 E-17 cm3/molecule-sec Half-Life = 0.023 Days (at 7E11 mol/cm3) Half-Life = 33.544 Min Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.75E+004 Log Koc: 4.677 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 = 1.006 (BCF = 10.13) log Kow used: 2.22 (estimated) Volatilization from Water: Henry LC: 9.15E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.358E+011 hours (5.659E+009 days) Half-Life from Model Lake : 1.482E+012 hours (6.173E+010 days) Removal In Wastewater Treatment: Total removal: 2.51 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.41 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 4.67e-006 0.476 1000 Water 19.4 900 1000 Soil 80.5 1.8e+003 1000 Sediment 0.1 8.1e+003 0 Persistence Time: 1.53e+003 hr
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