- 3 of 3 defined stereocentres
(3S,4aR,10aS)-3,6,9-Trihydroxy-7-methoxy-3-methyl-3,4,4a,10a-tetrahydro-1H-benzo[g]isochromene-5,10-dione
C[C@]1(C[C@@H]2[C@@H](CO1)C(=O)c3c(cc(c(c3C2=O)O)OC)O)O
InChI=1S/C15H16O7/c1-15(20)4-6-7(5-22-15)13(18)10-8(16)3-9(21-2)14(19)11(10)12(6)17/h3,6-7,16,19-20H,4-5H2,1-2H3/t6-,7-,15+/m1/s1
QAZUIAWXSOSLDF-YRRYFFEDSA-N
CSID:111774, http://www.chemspider.com/Chemical-Structure.111774.html (accessed 21:55, Mar 28, 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) = 0.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 483.72 (Adapted Stein & Brown method) Melting Pt (deg C): 204.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.28E-012 (Modified Grain method) Subcooled liquid VP: 5.85E-010 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): 6109 log Kow used: 0.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Quinone/Hydroquinone Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.44E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.834E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.90 (KowWin est) Log Kaw used: -16.741 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.641 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4467 Biowin2 (Non-Linear Model) : 0.0335 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3068 (weeks-months) Biowin4 (Primary Survey Model) : 3.3518 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4966 Biowin6 (MITI Non-Linear Model): 0.1489 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6154 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): 7.8E-008 Pa (5.85E-010 mm Hg) Log Koa (Koawin est ): 17.641 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 38.5 Octanol/air (Koa) model: 1.07E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 160.7604 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.798 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (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: 0.90 (estimated) Volatilization from Water: Henry LC: 4.44E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.315E+015 hours (9.647E+013 days) Half-Life from Model Lake : 2.526E+016 hours (1.052E+015 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 1.2e-008 1.6 1000 Water 41.7 900 1000 Soil 58.2 1.8e+003 1000 Sediment 0.0863 8.1e+003 0 Persistence Time: 1.04e+003 hr
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