Try beta.chemspider
- 5 of 5 defined stereocentres
(4S,4aS,5S,8aS,9aS)-8a-Hydroxy-4,9a-dimethoxy-3,4a,5-trimethyl-4a,5,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(4H)-one
C[C@H]1CCC[C@]2([C@@]1([C@@H](C3=C(C(=O)O[C@]3(C2)OC)C)OC)C)O
InChI=1S/C17H26O5/c1-10-7-6-8-16(19)9-17(21-5)12(11(2)14(18)22-17)13(20-4)15(10,16)3/h10,13,19H,6-9H2,1-5H3/t10-,13+,15-,16-,17-/m0/s1
YXGXDLSSHQUMKC-ROBJAKRVSA-N
CSID:136824, http://www.chemspider.com/Chemical-Structure.136824.html (accessed 04:35, 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) = 2.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 411.52 (Adapted Stein & Brown method) Melting Pt (deg C): 159.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.54E-009 (Modified Grain method) Subcooled liquid VP: 8.48E-008 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): 483.2 log Kow used: 2.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3507.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.47E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.992E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.17 (KowWin est) Log Kaw used: -10.221 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.391 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4726 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9998 (months ) Biowin4 (Primary Survey Model) : 3.1491 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4441 Biowin6 (MITI Non-Linear Model): 0.0978 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3083 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): 1.13E-005 Pa (8.48E-008 mm Hg) Log Koa (Koawin est ): 12.391 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.265 Octanol/air (Koa) model: 0.604 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.906 Mackay model : 0.955 Octanol/air (Koa) model: 0.98 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 77.8744 E-12 cm3/molecule-sec Half-Life = 0.137 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.648 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Fraction sorbed to airborne particulates (phi): 0.93 (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 = 0.972 (BCF = 9.37) log Kow used: 2.17 (estimated) Volatilization from Water: Henry LC: 1.47E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.017E+008 hours (2.924E+007 days) Half-Life from Model Lake : 7.655E+009 hours (3.19E+008 days) Removal In Wastewater Treatment: Total removal: 2.44 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.34 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 0.000125 1.25 1000 Water 19.7 1.44e+003 1000 Soil 80.2 2.88e+003 1000 Sediment 0.0975 1.3e+004 0 Persistence Time: 2.06e+003 hr
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