- Double-bond stereo
(6E,10Z)-6-Formyl-4-hydroxy-10-methyl-3-methylene-2-oxo-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-5-yl 2-methylpropanoate
C/C/1=C/C2C(C(C(/C(=C\CC1)/C=O)OC(=O)C(C)C)O)C(=C)C(=O)O2
InChI=1S/C19H24O6/c1-10(2)18(22)25-17-13(9-20)7-5-6-11(3)8-14-15(16(17)21)12(4)19(23)24-14/h7-10,14-17,21H,4-6H2,1-3H3/b11-8-,13-7-
MWYCMNPDBWRCKB-MLCSPILISA-N
CSID:4572486, http://www.chemspider.com/Chemical-Structure.4572486.html (accessed 02:31, Oct 3, 2023)
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) = 1.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 482.85 (Adapted Stein & Brown method) Melting Pt (deg C): 185.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.32E-011 (Modified Grain method) Subcooled liquid VP: 6.21E-010 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): 1196 log Kow used: 1.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1203.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aldehydes Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.93E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.059E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.44 (KowWin est) Log Kaw used: -11.922 (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) : 1.3734 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8920 (weeks ) Biowin4 (Primary Survey Model) : 4.1291 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0002 Biowin6 (MITI Non-Linear Model): 0.7569 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6542 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 8.28E-008 Pa (6.21E-010 mm Hg) Log Koa (Koawin est ): 13.362 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 36.2 Octanol/air (Koa) model: 5.65 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 173.2360 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.741 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 45.320499 E-17 cm3/molecule-sec Half-Life = 0.025 Days (at 7E11 mol/cm3) Half-Life = 36.413 Min Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 34.45 Log Koc: 1.537 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 = 0.413 (BCF = 2.586) log Kow used: 1.44 (estimated) Volatilization from Water: Henry LC: 2.93E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.73E+010 hours (1.554E+009 days) Half-Life from Model Lake : 4.069E+011 hours (1.695E+010 days) Removal In Wastewater Treatment: Total removal: 1.96 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.86 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 0.00108 0.431 1000 Water 30.1 360 1000 Soil 69.9 720 1000 Sediment 0.0693 3.24e+003 0 Persistence Time: 637 hr
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