- Double-bond stereo
- 5 of 5 defined stereocentres
(1aR,4E,6S,7aS,10aS,10bR)-1a,5-Dimethyl-8-methylene-9-oxo-1a,2,3,6,7,7a,8,9,10a,10b-decahydrooxireno[9,10]cyclodeca[1,2-b]furan-6-yl 3-hydroxy-3-methylbutanoate
C/C/1=C\CC[C@@]2([C@H](O2)[C@@H]3[C@@H](C[C@@H]1OC(=O)CC(C)(C)O)C(=C)C(=O)O3)C
InChI=1S/C20H28O6/c1-11-7-6-8-20(5)17(26-20)16-13(12(2)18(22)25-16)9-14(11)24-15(21)10-19(3,4)23/h7,13-14,16-17,23H,2,6,8-10H2,1,3-5H3/b11-7+/t13-,14-,16-,17+,20+/m0/s1
JQVNVUPVYVJHBR-XTJGNGTESA-N
CSID:9999304, http://www.chemspider.com/Chemical-Structure.9999304.html (accessed 18:42, 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) = 2.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 462.96 (Adapted Stein & Brown method) Melting Pt (deg C): 185.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.19E-011 (Modified Grain method) Subcooled liquid VP: 2.48E-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): 281.6 log Kow used: 2.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 152.09 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Epoxides Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.25E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.838E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.07 (KowWin est) Log Kaw used: -11.292 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.362 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2072 Biowin2 (Non-Linear Model) : 0.2925 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2413 (months ) Biowin4 (Primary Survey Model) : 3.4632 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6307 Biowin6 (MITI Non-Linear Model): 0.1641 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4610 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): 3.31E-007 Pa (2.48E-009 mm Hg) Log Koa (Koawin est ): 13.362 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.07 Octanol/air (Koa) model: 5.65 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 124.0793 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.034 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 44.137501 E-17 cm3/molecule-sec Half-Life = 0.026 Days (at 7E11 mol/cm3) Half-Life = 37.389 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 40.03 Log Koc: 1.602 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 = 0.891 (BCF = 7.785) log Kow used: 2.07 (estimated) Volatilization from Water: Henry LC: 1.25E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.942E+009 hours (3.726E+008 days) Half-Life from Model Lake : 9.755E+010 hours (4.064E+009 days) Removal In Wastewater Treatment: Total removal: 2.31 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.22 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 0.000381 0.479 1000 Water 21.8 1.44e+003 1000 Soil 78.1 2.88e+003 1000 Sediment 0.094 1.3e+004 0 Persistence Time: 1.94e+003 hr
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