Try beta.chemspider
- 4 of 4 defined stereocentres
(3aS,6aR,9aR,9bR)-3,6,9-Tris(methylene)decahydroazuleno[4,5-b]furan-2(3H)-one
O=C/1O[C@@H]3[C@H](C\1=C)CCC(=C)\[C@@H]2CC/C(=C)[C@@H]23
InChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h11-14H,1-7H2/t11-,12-,13-,14+/m0/s1
NETSQGRTUNRXEO-XDQVBPFNSA-N
CSID:9847805, http://www.chemspider.com/Chemical-Structure.9847805.html (accessed 21:51, Jun 15, 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) = 3.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 343.38 (Adapted Stein & Brown method) Melting Pt (deg C): 99.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.59E-005 (Modified Grain method) Subcooled liquid VP: 0.000189 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): 45.13 log Kow used: 3.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.6573 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.63E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.411E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.31 (KowWin est) Log Kaw used: -2.176 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.486 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8121 Biowin2 (Non-Linear Model) : 0.9785 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8304 (weeks ) Biowin4 (Primary Survey Model) : 3.7444 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5365 Biowin6 (MITI Non-Linear Model): 0.2540 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2445 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): 0.0252 Pa (0.000189 mm Hg) Log Koa (Koawin est ): 5.486 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000119 Octanol/air (Koa) model: 7.52E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00428 Mackay model : 0.00943 Octanol/air (Koa) model: 6.01E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 133.6322 E-12 cm3/molecule-sec Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.960 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 3.537500 E-17 cm3/molecule-sec Half-Life = 0.324 Days (at 7E11 mol/cm3) Half-Life = 7.775 Hrs Fraction sorbed to airborne particulates (phi): 0.00686 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4143 Log Koc: 3.617 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 = 1.849 (BCF = 70.65) log Kow used: 3.31 (estimated) Volatilization from Water: Henry LC: 0.000163 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7 hours Half-Life from Model Lake : 203.6 hours (8.484 days) Removal In Wastewater Treatment: Total removal: 15.86 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.88 percent Total to Air: 6.83 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.223 1.54 1000 Water 20.5 360 1000 Soil 78.7 720 1000 Sediment 0.621 3.24e+003 0 Persistence Time: 420 hr
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