Try beta.chemspider
- 4 of 4 defined stereocentres
(3S,3aS,5aS,9bS)-3,5a,9-Trimethyl-3a,5,5a,9b-tetrahydronaphtho[1,2-b]furan-2,8(3H,4H)-dione
C[C@H]1[C@@H]2CC[C@]3(C=CC(=O)C(=C3[C@H]2OC1=O)C)C
InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10-,13-,15-/m0/s1
XJHDMGJURBVLLE-BOCCBSBMSA-N
CSID:191779, http://www.chemspider.com/Chemical-Structure.191779.html (accessed 10:55, May 13, 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) = 1.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 379.78 (Adapted Stein & Brown method) Melting Pt (deg C): 128.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.14E-007 (Modified Grain method) MP (exp database): 175 deg C Subcooled liquid VP: 2.56E-005 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): 753.1 log Kow used: 1.78 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 200 mg/L ( deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.022 mg/L Wat Sol (Exper. database match) = 200.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.27E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.073E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.78 (KowWin est) Log Kaw used: -5.667 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.447 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6274 Biowin2 (Non-Linear Model) : 0.8045 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5605 (weeks-months) Biowin4 (Primary Survey Model) : 3.5457 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5989 Biowin6 (MITI Non-Linear Model): 0.3304 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2256 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): 0.00341 Pa (2.56E-005 mm Hg) Log Koa (Koawin est ): 7.447 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000879 Octanol/air (Koa) model: 6.87E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0308 Mackay model : 0.0657 Octanol/air (Koa) model: 0.000549 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 58.3040 E-12 cm3/molecule-sec Half-Life = 0.183 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.201 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.568750 E-17 cm3/molecule-sec Half-Life = 0.151 Days (at 7E11 mol/cm3) Half-Life = 3.634 Hrs Fraction sorbed to airborne particulates (phi): 0.0482 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 357.7 Log Koc: 2.554 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 = 0.668 (BCF = 4.658) log Kow used: 1.78 (estimated) Volatilization from Water: Henry LC: 5.27E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.744E+004 hours (726.6 days) Half-Life from Model Lake : 1.904E+005 hours (7932 days) Removal In Wastewater Treatment: Total removal: 2.09 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.99 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 0.107 1.99 1000 Water 34 900 1000 Soil 65.8 1.8e+003 1000 Sediment 0.105 8.1e+003 0 Persistence Time: 809 hr
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