- 5 of 5 defined stereocentres
(1S,3R,4R,4aR,8aS)-4-Hydroxy-1-methoxy-3-methyl-4,4a,8,8a-tetrahydro-1H-isochromen-7(3H)-one
C[C@@H]1[C@@H]([C@@H]2C=CC(=O)C[C@@H]2[C@H](O1)OC)O
InChI=1S/C11H16O4/c1-6-10(13)8-4-3-7(12)5-9(8)11(14-2)15-6/h3-4,6,8-11,13H,5H2,1-2H3/t6-,8-,9+,10+,11+/m1/s1
GQTSCLJUCLXAHP-OLSRCRKSSA-N
CSID:112919, http://www.chemspider.com/Chemical-Structure.112919.html (accessed 09:36, Apr 20, 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) = -0.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 327.92 (Adapted Stein & Brown method) Melting Pt (deg C): 94.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.7E-006 (Modified Grain method) Subcooled liquid VP: 2.22E-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): 4.32e+005 log Kow used: -0.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 55728 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.82E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.038E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.64 (KowWin est) Log Kaw used: -11.495 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.855 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1173 Biowin2 (Non-Linear Model) : 0.0020 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8503 (weeks ) Biowin4 (Primary Survey Model) : 3.6293 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4577 Biowin6 (MITI Non-Linear Model): 0.0917 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1665 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): 0.00296 Pa (2.22E-005 mm Hg) Log Koa (Koawin est ): 10.855 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00101 Octanol/air (Koa) model: 0.0176 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0353 Mackay model : 0.075 Octanol/air (Koa) model: 0.584 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 100.7020 E-12 cm3/molecule-sec Half-Life = 0.106 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.275 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.0552 (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 = 0.500 (BCF = 3.162) log Kow used: -0.64 (estimated) Volatilization from Water: Henry LC: 7.82E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.091E+010 hours (4.545E+008 days) Half-Life from Model Lake : 1.19E+011 hours (4.958E+009 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 1.91e-006 2.31 1000 Water 38.9 360 1000 Soil 61 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 580 hr
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