Try beta.chemspider
1b,3a-Dihydroxy-8c-methyl-6-methylene-7-oxododecahydro-1aH-furo[2',3':4,5]oxireno[2,3]azuleno[1,8-bc]furan-5-yl 2-methylbutanoate
CCC(C)C(=O)OC1CC2(COC3(C2C(C4C1C(=C)C(=O)O4)C5(C3O5)C)O)O
InChI=1S/C20H26O8/c1-5-8(2)15(21)26-10-6-19(23)7-25-20(24)14(19)12(18(4)17(20)28-18)13-11(10)9(3)16(22)27-13/h8,10-14,17,23-24H,3,5-7H2,1-2,4H3
IIXSMSPNCAECDY-UHFFFAOYSA-N
CSID:291685, http://www.chemspider.com/Chemical-Structure.291685.html (accessed 19:39, May 4, 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) = -0.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 496.77 (Adapted Stein & Brown method) Melting Pt (deg C): 211.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.02E-013 (Modified Grain method) Subcooled liquid VP: 7.61E-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): 4178 log Kow used: -0.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6860.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Epoxides Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.46E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.962E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.12 (KowWin est) Log Kaw used: -16.413 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.293 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3384 Biowin2 (Non-Linear Model) : 0.0016 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9543 (months ) Biowin4 (Primary Survey Model) : 3.2568 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5585 Biowin6 (MITI Non-Linear Model): 0.0550 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8664 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): 1.01E-008 Pa (7.61E-011 mm Hg) Log Koa (Koawin est ): 16.293 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 296 Octanol/air (Koa) model: 4.82E+003 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 = 70.1999 E-12 cm3/molecule-sec Half-Life = 0.152 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.828 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 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 : 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: -0.12 (estimated) Volatilization from Water: Henry LC: 9.46E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.229E+015 hours (5.121E+013 days) Half-Life from Model Lake : 1.341E+016 hours (5.587E+014 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 1.77e-007 3.18 1000 Water 49 1.44e+003 1000 Soil 51 2.88e+003 1000 Sediment 0.0958 1.3e+004 0 Persistence Time: 1.18e+003 hr
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