- 4 of 4 defined stereocentres
(4aS,5R,8S,8aS)-5,8-Dihydroxy-3,5,8a-trimethyl-5,6,7,8,8a,9-hexahydronaphtho[2,3-b]furan-4(4aH)-one
O=C2c1c(coc1C[C@]3([C@H]2[C@](O)(CC[C@@H]3O)C)C)C
InChI=1S/C15H20O4/c1-8-7-19-9-6-14(2)10(16)4-5-15(3,18)13(14)12(17)11(8)9/h7,10,13,16,18H,4-6H2,1-3H3/t10-,13-,14+,15+/m0/s1
QXEXMTIZXNCRJO-BSLXNSKLSA-N
CSID:9229707, http://www.chemspider.com/Chemical-Structure.9229707.html (accessed 20:25, Apr 19, 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) = 2.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 387.80 (Adapted Stein & Brown method) Melting Pt (deg C): 155.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.58E-009 (Modified Grain method) Subcooled liquid VP: 1.83E-007 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): 306.6 log Kow used: 2.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13098 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.25E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.733E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.12 (KowWin est) Log Kaw used: -9.036 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.156 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5287 Biowin2 (Non-Linear Model) : 0.0853 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1786 (months ) Biowin4 (Primary Survey Model) : 3.1297 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3990 Biowin6 (MITI Non-Linear Model): 0.1286 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0008 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): 2.44E-005 Pa (1.83E-007 mm Hg) Log Koa (Koawin est ): 11.156 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.123 Octanol/air (Koa) model: 0.0352 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.816 Mackay model : 0.908 Octanol/air (Koa) model: 0.738 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 142.5242 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.901 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.862 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10.03 Log Koc: 1.001 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 = 0.090 (BCF = 1.229) log Kow used: 2.12 (estimated) Volatilization from Water: Henry LC: 2.25E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.231E+007 hours (1.763E+006 days) Half-Life from Model Lake : 4.615E+008 hours (1.923E+007 days) Removal In Wastewater Treatment: Total removal: 2.37 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.27 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 0.000965 1.8 1000 Water 20.8 1.44e+003 1000 Soil 79.1 2.88e+003 1000 Sediment 0.0956 1.3e+004 0 Persistence Time: 1.99e+003 hr
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