- Double-bond stereo
- 4 of 4 defined stereocentres
(4S,5S,6E,8S,10R)-4,5,8-Tris(benzyloxy)-10-methyl-3,4,5,8,9,10-hexahydro-2H-oxecin-2-one
C[C@@H]1C[C@@H](/C=C/[C@@H]([C@H](CC(=O)O1)OCc2ccccc2)OCc3ccccc3)OCc4ccccc4
InChI=1S/C31H34O5/c1-24-19-28(33-21-25-11-5-2-6-12-25)17-18-29(34-22-26-13-7-3-8-14-26)30(20-31(32)36-24)35-23-27-15-9-4-10-16-27/h2-18,24,28-30H,19-23H2,1H3/b18-17+/t24-,28-,29+,30+/m1/s1
QYNVMZQBGLESRJ-DXBQSXFASA-N
CSID:10156293, http://www.chemspider.com/Chemical-Structure.10156293.html (accessed 01:59, Mar 29, 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) = 4.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 611.58 (Adapted Stein & Brown method) Melting Pt (deg C): 263.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.02E-014 (Modified Grain method) Subcooled liquid VP: 3.67E-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): 0.05082 log Kow used: 4.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.017411 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.17E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.136E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.96 (KowWin est) Log Kaw used: -10.768 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.728 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0323 Biowin2 (Non-Linear Model) : 0.0089 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3040 (weeks-months) Biowin4 (Primary Survey Model) : 3.3601 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3292 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8716 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): 4.89E-009 Pa (3.67E-011 mm Hg) Log Koa (Koawin est ): 15.728 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 613 Octanol/air (Koa) model: 1.31E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 135.9520 E-12 cm3/molecule-sec Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.944 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs 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 : 8.089E+004 Log Koc: 4.908 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 = 3.118 (BCF = 1313) log Kow used: 4.96 (estimated) Volatilization from Water: Henry LC: 4.17E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.097E+009 hours (1.29E+008 days) Half-Life from Model Lake : 3.379E+010 hours (1.408E+009 days) Removal In Wastewater Treatment: Total removal: 76.39 percent Total biodegradation: 0.67 percent Total sludge adsorption: 75.73 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 0.0211 0.796 1000 Water 11.2 900 1000 Soil 65.2 1.8e+003 1000 Sediment 23.6 8.1e+003 0 Persistence Time: 1.51e+003 hr
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