Try beta.chemspider
- Double-bond stereo
- 2 of 2 defined stereocentres
(3E,8S,11E,16S)-8,16-Bis(2-oxopropyl)-1,9-dioxacyclohexadeca-3,11-diene-2,5,10,13-tetrone
O=C(C)C[C@H]1OC(=O)\C=C\C(=O)CC[C@H](OC(=O)\C=C\C(=O)CC1)CC(=O)C
InChI=1S/C20H24O8/c1-13(21)11-17-7-3-15(23)6-10-20(26)28-18(12-14(2)22)8-4-16(24)5-9-19(25)27-17/h5-6,9-10,17-18H,3-4,7-8,11-12H2,1-2H3/b9-5+,10-6+/t17-,18-/m0/s1
CFDVIOQSLRJWSU-OFBGZIBBSA-N
CSID:9276391, http://www.chemspider.com/Chemical-Structure.9276391.html (accessed 20:36, Apr 26, 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) = -2.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 598.52 (Adapted Stein & Brown method) Melting Pt (deg C): 257.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.3E-013 (Modified Grain method) Subcooled liquid VP: 8.06E-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): 5.49e+005 log Kow used: -2.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5930.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.71E-020 atm-m3/mole Group Method: 1.47E-024 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.163E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.58 (KowWin est) Log Kaw used: -18.155 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.575 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9364 Biowin2 (Non-Linear Model) : 0.9778 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5225 (weeks-months) Biowin4 (Primary Survey Model) : 3.6506 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9314 Biowin6 (MITI Non-Linear Model): 0.7544 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1902 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): 1.07E-008 Pa (8.06E-011 mm Hg) Log Koa (Koawin est ): 15.575 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 279 Octanol/air (Koa) model: 923 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 = 62.6950 E-12 cm3/molecule-sec Half-Life = 0.171 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.047 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.350000 E-17 cm3/molecule-sec Half-Life = 3.274 Days (at 7E11 mol/cm3) Half-Life = 78.583 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 : 318.2 Log Koc: 2.503 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 = 0.500 (BCF = 3.162) log Kow used: -2.58 (estimated) Volatilization from Water: Henry LC: 1.47E-024 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 7.89E+020 hours (3.287E+019 days) Half-Life from Model Lake : 8.607E+021 hours (3.586E+020 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 4.01e-013 3.89 1000 Water 46.5 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 973 hr
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