Try beta.chemspider
- 6 of 6 defined stereocentres
(1S,2R,3S,8R,14S,15R)-8-Hydroxy-1,5,14-trimethyl-10-methylene-6,11-dioxo-7,18-dioxatricyclo[13.2.1.0~4,8~]octadec-4-ene-2,3-diyl diacetate
O=C(O[C@H]2[C@]3(O[C@@H]([C@H](CCC(=O)\C(=C)C[C@@]/1(O)OC(=O)\C(=C\1[C@@H]2OC(=O)C)C)C)CC3)C)C
InChI=1S/C24H32O9/c1-12-7-8-17(27)13(2)11-24(29)19(14(3)22(28)33-24)20(30-15(4)25)21(31-16(5)26)23(6)10-9-18(12)32-23/h12,18,20-21,29H,2,7-11H2,1,3-6H3/t12-,18+,20-,21+,23-,24+/m0/s1
SRKPHIQXGQJUBL-UVVXZCJPSA-N
CSID:8565151, http://www.chemspider.com/Chemical-Structure.8565151.html (accessed 20:41, 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) = 3.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 556.87 (Adapted Stein & Brown method) Melting Pt (deg C): 237.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.66E-014 (Modified Grain method) Subcooled liquid VP: 3.29E-012 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): 4.053 log Kow used: 3.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 113.07 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Methacrylates Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.00E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.503E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.49 (KowWin est) Log Kaw used: -17.689 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.179 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3406 Biowin2 (Non-Linear Model) : 0.7896 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1379 (months ) Biowin4 (Primary Survey Model) : 3.5256 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7787 Biowin6 (MITI Non-Linear Model): 0.2310 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9531 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): 4.39E-010 Pa (3.29E-012 mm Hg) Log Koa (Koawin est ): 21.179 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.84E+003 Octanol/air (Koa) model: 3.71E+008 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 = 129.7065 E-12 cm3/molecule-sec Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.990 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 8.531250 E-17 cm3/molecule-sec Half-Life = 0.134 Days (at 7E11 mol/cm3) Half-Life = 3.224 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 : 124.1 Log Koc: 2.094 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 = 1.990 (BCF = 97.74) log Kow used: 3.49 (estimated) Volatilization from Water: Henry LC: 5E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.524E+016 hours (1.052E+015 days) Half-Life from Model Lake : 2.753E+017 hours (1.147E+016 days) Removal In Wastewater Treatment: Total removal: 12.81 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.62 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 1.03e-007 1.23 1000 Water 9.22 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.774 1.3e+004 0 Persistence Time: 2.83e+003 hr
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