Try beta.chemspider
8-Chloro-11a-hydroxy-1,4a,11-trimethyl-7-methylene-2,10-dioxo-1,2,4a,4b,5a,6,7,8,8a,10,11,11a,12,12a-tetradecahydrobenzo[4,5]oxireno[6,7]cyclodeca[1,2-b]furan-1,12-diyl diacetate
CC1C(=O)OC2C1(C(C3C(C=CC(=O)C3(C)OC(=O)C)(C4C(O4)CC(=C)C2Cl)C)OC(=O)C)O
InChI=1S/C24H29ClO9/c1-10-9-14-18(32-14)22(5)8-7-15(28)23(6,34-13(4)27)17(22)20(31-12(3)26)24(30)11(2)21(29)33-19(24)16(10)25/h7-8,11,14,16-20,30H,1,9H2,2-6H3
CORHZFHADRTYDU-UHFFFAOYSA-N
CSID:156562, http://www.chemspider.com/Chemical-Structure.156562.html (accessed 13:37, Jul 2, 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) = 2.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 566.18 (Adapted Stein & Brown method) Melting Pt (deg C): 243.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.25E-015 (Modified Grain method) Subcooled liquid VP: 1.69E-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): 43.89 log Kow used: 2.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 26.926 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Esters Vinyl/Allyl Ketones Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.86E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.080E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.04 (KowWin est) Log Kaw used: -17.119 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.159 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0298 Biowin2 (Non-Linear Model) : 0.0621 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6809 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2248 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7217 Biowin6 (MITI Non-Linear Model): 0.0252 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8507 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): 2.25E-010 Pa (1.69E-012 mm Hg) Log Koa (Koawin est ): 19.159 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.33E+004 Octanol/air (Koa) model: 3.54E+006 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 = 136.1559 E-12 cm3/molecule-sec Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.943 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.375000 E-17 cm3/molecule-sec Half-Life = 0.833 Days (at 7E11 mol/cm3) Half-Life = 20.003 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 : 203.2 Log Koc: 2.308 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 = 0.871 (BCF = 7.427) log Kow used: 2.04 (estimated) Volatilization from Water: Henry LC: 1.86E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.017E+015 hours (2.924E+014 days) Half-Life from Model Lake : 7.655E+016 hours (3.19E+015 days) Removal In Wastewater Treatment: Total removal: 2.28 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.19 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 6.97e-007 1.72 1000 Water 22.3 4.32e+003 1000 Soil 77.6 8.64e+003 1000 Sediment 0.095 3.89e+004 0 Persistence Time: 3.12e+003 hr
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