Try beta.chemspider
- 7 of 7 defined stereocentres
(3S,3aS,6aR,7aR,8aS,8bS,8cS)-3,8a-Dimethyl-6-methylenedecahydrooxireno[2,3]azuleno[4,5-b]furan-2(3H)-one
C[C@H]1[C@@H]2CCC(=C)[C@@H]3C[C@@H]4[C@]([C@@H]3[C@H]2OC1=O)(O4)C
InChI=1S/C15H20O3/c1-7-4-5-9-8(2)14(16)17-13(9)12-10(7)6-11-15(12,3)18-11/h8-13H,1,4-6H2,2-3H3/t8-,9-,10-,11+,12-,13-,15+/m0/s1
BJRMCDRHKBUSDR-YWDFAVMRSA-N
CSID:553066, http://www.chemspider.com/Chemical-Structure.553066.html (accessed 15:22, 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) = 1.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 350.97 (Adapted Stein & Brown method) Melting Pt (deg C): 111.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.77E-005 (Modified Grain method) Subcooled liquid VP: 0.000125 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): 643.6 log Kow used: 1.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18.517 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.87E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.986E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.84 (KowWin est) Log Kaw used: -4.701 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.541 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2722 Biowin2 (Non-Linear Model) : 0.1693 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5698 (weeks-months) Biowin4 (Primary Survey Model) : 3.5552 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5332 Biowin6 (MITI Non-Linear Model): 0.1328 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0131 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): 0.0167 Pa (0.000125 mm Hg) Log Koa (Koawin est ): 6.541 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00018 Octanol/air (Koa) model: 8.53E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00646 Mackay model : 0.0142 Octanol/air (Koa) model: 6.82E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 70.4038 E-12 cm3/molecule-sec Half-Life = 0.152 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.823 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.0103 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 380.9 Log Koc: 2.581 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 = 0.720 (BCF = 5.245) log Kow used: 1.84 (estimated) Volatilization from Water: Henry LC: 4.87E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1896 hours (79 days) Half-Life from Model Lake : 2.082E+004 hours (867.4 days) Removal In Wastewater Treatment: Total removal: 2.15 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.03 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.2 3.15 1000 Water 34.3 900 1000 Soil 65.4 1.8e+003 1000 Sediment 0.112 8.1e+003 0 Persistence Time: 758 hr
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