- 5 of 5 defined stereocentres
(3aR,4aS,6aS,9aS,9bR)-1,4a-Dimethyl-7-methylene-5,6,6a,7,9a,9b-hexahydro-3H-oxireno[8,8a]azuleno[4,5-b]furan-8(4aH)-one
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InChI=1S/C15H18O3/c1-8-4-7-15-11(8)12-10(9(2)13(16)17-12)5-6-14(15,3)18-15/h4,10-12H,2,5-7H2,1,3H3/t10-,11+,12-,14-,15+/m0/s1 CopyCopied
UVJYAKBJSGRTHA-CUZKYEQNSA-N CopyCopied
CSID:4614428, http://www.chemspider.com/Chemical-Structure.4614428.html (accessed 13:57, Feb 27, 2020) CopyCopied
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 352.10 (Adapted Stein & Brown method) Melting Pt (deg C): 118.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.41E-005 (Modified Grain method) Subcooled liquid VP: 0.000118 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): 727.7 log Kow used: 1.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 34.917 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Epoxides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.70E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.280E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.79 (KowWin est) Log Kaw used: -4.957 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.747 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0892 Biowin2 (Non-Linear Model) : 0.0361 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3622 (weeks-months) Biowin4 (Primary Survey Model) : 3.4047 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5757 Biowin6 (MITI Non-Linear Model): 0.2685 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5392 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): 0.0157 Pa (0.000118 mm Hg) Log Koa (Koawin est ): 6.747 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000191 Octanol/air (Koa) model: 1.37E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00684 Mackay model : 0.015 Octanol/air (Koa) model: 0.00011 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 123.2570 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.041 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 44.137501 E-17 cm3/molecule-sec Half-Life = 0.026 Days (at 7E11 mol/cm3) Half-Life = 37.389 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0109 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 364.5 Log Koc: 2.562 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 = 0.682 (BCF = 4.805) log Kow used: 1.79 (estimated) Volatilization from Water: Henry LC: 2.7E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3405 hours (141.9 days) Half-Life from Model Lake : 3.728E+004 hours (1553 days) Removal In Wastewater Treatment: Total removal: 2.11 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.00 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.033 0.48 1000 Water 35.6 900 1000 Soil 64.3 1.8e+003 1000 Sediment 0.111 8.1e+003 0 Persistence Time: 737 hr
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