- 5 of 5 defined stereocentres
(1S,3R,7S,9S,13S)-9-Isopropenyl-7-methoxy-1-methyl-4,16-dioxatricyclo[11.2.1.1~3,6~]heptadec-6(17)-ene-5,11,14-trione
CC(=C)[C@H]1C[C@@H](C2=C[C@@H](C[C@]3(CC(=O)[C@@H](O3)CC(=O)C1)C)OC2=O)OC
InChI=1S/C20H26O6/c1-11(2)12-5-13(21)7-18-16(22)10-20(3,26-18)9-14-8-15(19(23)25-14)17(6-12)24-4/h8,12,14,17-18H,1,5-7,9-10H2,2-4H3/t12-,14+,17+,18+,20+/m1/s1
ZLDOSIVXLFPCIZ-YMPZZIEYSA-N
CSID:10235827, http://www.chemspider.com/Chemical-Structure.10235827.html (accessed 23:02, Mar 28, 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) = 0.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 493.66 (Adapted Stein & Brown method) Melting Pt (deg C): 202.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.26E-010 (Modified Grain method) Subcooled liquid VP: 3.97E-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): 3197 log Kow used: 0.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14608 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.25E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.846E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.25 (KowWin est) Log Kaw used: -11.528 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.778 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1158 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2640 (weeks-months) Biowin4 (Primary Survey Model) : 3.3364 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4519 Biowin6 (MITI Non-Linear Model): 0.0557 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5261 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): 5.29E-006 Pa (3.97E-008 mm Hg) Log Koa (Koawin est ): 11.778 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.567 Octanol/air (Koa) model: 0.147 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.953 Mackay model : 0.978 Octanol/air (Koa) model: 0.922 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 142.3119 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.902 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 8.593750 E-17 cm3/molecule-sec Half-Life = 0.133 Days (at 7E11 mol/cm3) Half-Life = 3.200 Hrs Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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: 0.25 (estimated) Volatilization from Water: Henry LC: 7.25E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.537E+010 hours (6.406E+008 days) Half-Life from Model Lake : 1.677E+011 hours (6.988E+009 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 3.09e-005 1.15 1000 Water 45.3 900 1000 Soil 54.6 1.8e+003 1000 Sediment 0.0884 8.1e+003 0 Persistence Time: 988 hr
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